2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid

C143H116ClF2N9O24S — CID 162015862

IUPAC2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid
SMILESCC(=O)Cc1ccc(-c2cccc(CC(=O)c3ccnc(C)c3)c2C(=O)O)cc1.CNC(=O)c1cc(C(=O)Cc2cccc(-c3ccncc3)c2C(=O)O)ccn1.Cc1ccc(-c2c(F)ccc(CC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)O)cc1.Cc1cncc(-c2ccc(Cl)c(CC(=O)c3cccc(CN)c3)c2C(=O)O)c1.NC(=O)c1cccc(-c2cc(Cc3ccccc3)cc(CC(=O)c3ccc(F)cc3)c2C(=O)O)c1.[C-]#[N+]c1ccc(-c2cccc(CC(=O)c3ccc(NC(C)=O)cc3)c2C(=O)O)cc1
InChIInChI=1S/C29H22FNO4.C24H18N2O4.C24H21NO4.C23H19FO5S.C22H19ClN2O3.C21H17N3O4/c30-24-11-9-20(10-12-24)26(32)17-23-14-19(13-18-5-2-1-3-6-18)15-25(27(23)29(34)35)21-7-4-8-22(16-21)28(31)33;1-15(27)26-20-12-8-17(9-13-20)22(28)14-18-4-3-5-21(23(18)24(29)30)16-6-10-19(25-2)11-7-16;1-15-12-19(10-11-25-15)22(27)14-20-4-3-5-21(23(20)24(28)29)18-8-6-17(7-9-18)13-16(2)26;1-14-6-8-15(9-7-14)21-19(24)11-10-17(22(21)23(26)27)13-20(25)16-4-3-5-18(12-16)30(2,28)29;1-13-7-16(12-25-11-13)17-5-6-19(23)18(21(17)22(27)28)9-20(26)15-4-2-3-14(8-15)10-24;1-22-20(26)17-11-14(7-10-24-17)18(25)12-15-3-2-4-16(19(15)21(27)28)13-5-8-23-9-6-13/h1-12,14-16H,13,17H2,(H2,31,33)(H,34,35);3-13H,14H2,1H3,(H,26,27)(H,29,30);3-12H,13-14H2,1-2H3,(H,28,29);3-12H,13H2,1-2H3,(H,26,27);2-8,11-12H,9-10,24H2,1H3,(H,27,28);2-11H,12H2,1H3,(H,22,26)(H,27,28)
InChIKeyYUCBQWGWBXNEQR-UHFFFAOYSA-N
MW2450.06 g/mol
LogP25.85
Rot. Bonds39

About 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid

2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid (PubChem CID 162015862) has the molecular formula C143H116ClF2N9O24S and a molecular weight of 2450.06 g/mol. Its IUPAC name is 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid
PubChem CID162015862
Molecular FormulaC143H116ClF2N9O24S
Molecular Weight2450.06 g/mol
Exact Mass2447.75
IUPAC Name2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid
SMILESCC(=O)Cc1ccc(-c2cccc(CC(=O)c3ccnc(C)c3)c2C(=O)O)cc1.CNC(=O)c1cc(C(=O)Cc2cccc(-c3ccncc3)c2C(=O)O)ccn1.Cc1ccc(-c2c(F)ccc(CC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)O)cc1.Cc1cncc(-c2ccc(Cl)c(CC(=O)c3cccc(CN)c3)c2C(=O)O)c1.NC(=O)c1cccc(-c2cc(Cc3ccccc3)cc(CC(=O)c3ccc(F)cc3)c2C(=O)O)c1.[C-]#[N+]c1ccc(-c2cccc(CC(=O)c3ccc(NC(C)=O)cc3)c2C(=O)O)cc1
InChIInChI=1S/C29H22FNO4.C24H18N2O4.C24H21NO4.C23H19FO5S.C22H19ClN2O3.C21H17N3O4/c30-24-11-9-20(10-12-24)26(32)17-23-14-19(13-18-5-2-1-3-6-18)15-25(27(23)29(34)35)21-7-4-8-22(16-21)28(31)33;1-15(27)26-20-12-8-17(9-13-20)22(28)14-18-4-3-5-21(23(18)24(29)30)16-6-10-19(25-2)11-7-16;1-15-12-19(10-11-25-15)22(27)14-20-4-3-5-21(23(20)24(28)29)18-8-6-17(7-9-18)13-16(2)26;1-14-6-8-15(9-7-14)21-19(24)11-10-17(22(21)23(26)27)13-20(25)16-4-3-5-18(12-16)30(2,28)29;1-13-7-16(12-25-11-13)17-5-6-19(23)18(21(17)22(27)28)9-20(26)15-4-2-3-14(8-15)10-24;1-22-20(26)17-11-14(7-10-24-17)18(25)12-15-3-2-4-16(19(15)21(27)28)13-5-8-23-9-6-13/h1-12,14-16H,13,17H2,(H2,31,33)(H,34,35);3-13H,14H2,1H3,(H,26,27)(H,29,30);3-12H,13-14H2,1-2H3,(H,28,29);3-12H,13H2,1-2H3,(H,26,27);2-8,11-12H,9-10,24H2,1H3,(H,27,28);2-11H,12H2,1H3,(H,22,26)(H,27,28)
InChIKeyYUCBQWGWBXNEQR-UHFFFAOYSA-N
XLogP25.85
TPSA560.66 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.06
LogP ≤ 525.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid (CID 162015862) is 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid is CC(=O)Cc1ccc(-c2cccc(CC(=O)c3ccnc(C)c3)c2C(=O)O)cc1.CNC(=O)c1cc(C(=O)Cc2cccc(-c3ccncc3)c2C(=O)O)ccn1.Cc1ccc(-c2c(F)ccc(CC(=O)c3cccc(S(C)(=O)=O)c3)c2C(=O)O)cc1.Cc1cncc(-c2ccc(Cl)c(CC(=O)c3cccc(CN)c3)c2C(=O)O)c1.NC(=O)c1cccc(-c2cc(Cc3ccccc3)cc(CC(=O)c3ccc(F)cc3)c2C(=O)O)c1.[C-]#[N+]c1ccc(-c2cccc(CC(=O)c3ccc(NC(C)=O)cc3)c2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid?
The InChIKey is YUCBQWGWBXNEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FNO4.C24H18N2O4.C24H21NO4.C23H19FO5S.C22H19ClN2O3.C21H17N3O4/c30-24-11-9-20(10-12-24)26(32)17-23-14-19(13-18-5-2-1-3-6-18)15-25(27(23)29(34)35)21-7-4-8-22(16-21)28(31)33;1-15(27)26-20-12-8-17(9-13-20)22(28)14-18-4-3-5-21(23(18)24(29)30)16-6-10-19(25-2)11-7-16;1-15-12-19(10-11-25-15)22(27)14-20-4-3-5-21(23(20)24(28)29)18-8-6-17(7-9-18)13-16(2)26;1-14-6-8-15(9-7-14)21-19(24)11-10-17(22(21)23(26)27)13-20(25)16-4-3-5-18(12-16)30(2,28)29;1-13-7-16(12-25-11-13)17-5-6-19(23)18(21(17)22(27)28)9-20(26)15-4-2-3-14(8-15)10-24;1-22-20(26)17-11-14(7-10-24-17)18(25)12-15-3-2-4-16(19(15)21(27)28)13-5-8-23-9-6-13/h1-12,14-16H,13,17H2,(H2,31,33)(H,34,35);3-13H,14H2,1H3,(H,26,27)(H,29,30);3-12H,13-14H2,1-2H3,(H,28,29);3-12H,13H2,1-2H3,(H,26,27);2-8,11-12H,9-10,24H2,1H3,(H,27,28);2-11H,12H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid?
2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid has a molecular weight of 2450.06 g/mol, XLogP of 25.85, 39 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidophenyl)-2-oxoethyl]-6-(4-isocyanophenyl)benzoic acid;2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-chloro-6-(5-methyl-3-pyridinyl)benzoic acid;4-benzyl-2-(3-carbamoylphenyl)-6-[2-(4-fluorophenyl)-2-oxoethyl]benzoic acid;3-fluoro-2-(4-methylphenyl)-6-[2-(3-methylsulfonylphenyl)-2-oxoethyl]benzoic acid;2-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-6-pyridin-4-ylbenzoic acid;2-[2-(2-methyl-4-pyridinyl)-2-oxoethyl]-6-[4-(2-oxopropyl)phenyl]benzoic acid is sourced from PubChem (CID 162015862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).