3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate

C88H82Br3N5O20 — CID 161236097

IUPAC3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
SMILESC=Cc1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)CO)c1.COC(=O)c1cc(Br)cc(C(O)CO)c1.COC(=O)c1cc(Br)cc(C=O)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CO)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)CO)c2)c(C#N)c1
InChIInChI=1S/C24H23N3O3.C18H17NO4.C17H15NO4.C10H11BrO4.C10H9BrO2.C9H7BrO3/c1-15-3-6-22(21(7-15)11-25)18-8-19(23(29)14-28)10-20(9-18)24(30)27-13-17-5-4-16(2)26-12-17;1-11-3-4-16(15(5-11)9-19)12-6-13(17(21)10-20)8-14(7-12)18(22)23-2;1-10-2-3-15(14(4-10)8-18)11-5-12(16(20)9-19)7-13(6-11)17(21)22;1-15-10(14)7-2-6(9(13)5-12)3-8(11)4-7;1-3-7-4-8(10(12)13-2)6-9(11)5-7;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h3-10,12,23,28-29H,13-14H2,1-2H3,(H,27,30);3-8,17,20-21H,10H2,1-2H3;2-7,16,19-20H,9H2,1H3,(H,21,22);2-4,9,12-13H,5H2,1H3;3-6H,1H2,2H3;2-5H,1H3
InChIKeyUZJUMHXTAJJVHB-UHFFFAOYSA-N
MW1769.35 g/mol
LogP13.98
Rot. Bonds21

About 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate

3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate (PubChem CID 161236097) has the molecular formula C88H82Br3N5O20 and a molecular weight of 1769.35 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
PubChem CID161236097
Molecular FormulaC88H82Br3N5O20
Molecular Weight1769.35 g/mol
Exact Mass1765.31
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
SMILESC=Cc1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)CO)c1.COC(=O)c1cc(Br)cc(C(O)CO)c1.COC(=O)c1cc(Br)cc(C=O)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CO)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)CO)c2)c(C#N)c1
InChIInChI=1S/C24H23N3O3.C18H17NO4.C17H15NO4.C10H11BrO4.C10H9BrO2.C9H7BrO3/c1-15-3-6-22(21(7-15)11-25)18-8-19(23(29)14-28)10-20(9-18)24(30)27-13-17-5-4-16(2)26-12-17;1-11-3-4-16(15(5-11)9-19)12-6-13(17(21)10-20)8-14(7-12)18(22)23-2;1-10-2-3-15(14(4-10)8-18)11-5-12(16(20)9-19)7-13(6-11)17(21)22;1-15-10(14)7-2-6(9(13)5-12)3-8(11)4-7;1-3-7-4-8(10(12)13-2)6-9(11)5-7;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h3-10,12,23,28-29H,13-14H2,1-2H3,(H,27,30);3-8,17,20-21H,10H2,1-2H3;2-7,16,19-20H,9H2,1H3,(H,21,22);2-4,9,12-13H,5H2,1H3;3-6H,1H2,2H3;2-5H,1H3
InChIKeyUZJUMHXTAJJVHB-UHFFFAOYSA-N
XLogP13.98
TPSA434.77 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001769.35
LogP ≤ 513.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate with MolForge

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Related Compounds

3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188268
3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate
CID 158148427
3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
CID 157256433
3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188215
3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane
CID 143859792
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile
CID 158744875
3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45136905
3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188361
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide
CID 58188127
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959958
3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67523195

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate (CID 161236097) is 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate is C=Cc1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)CO)c1.COC(=O)c1cc(Br)cc(C(O)CO)c1.COC(=O)c1cc(Br)cc(C=O)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CO)c2)c(C#N)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)CO)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate?
The InChIKey is UZJUMHXTAJJVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.C18H17NO4.C17H15NO4.C10H11BrO4.C10H9BrO2.C9H7BrO3/c1-15-3-6-22(21(7-15)11-25)18-8-19(23(29)14-28)10-20(9-18)24(30)27-13-17-5-4-16(2)26-12-17;1-11-3-4-16(15(5-11)9-19)12-6-13(17(21)10-20)8-14(7-12)18(22)23-2;1-10-2-3-15(14(4-10)8-18)11-5-12(16(20)9-19)7-13(6-11)17(21)22;1-15-10(14)7-2-6(9(13)5-12)3-8(11)4-7;1-3-7-4-8(10(12)13-2)6-9(11)5-7;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h3-10,12,23,28-29H,13-14H2,1-2H3,(H,27,30);3-8,17,20-21H,10H2,1-2H3;2-7,16,19-20H,9H2,1H3,(H,21,22);2-4,9,12-13H,5H2,1H3;3-6H,1H2,2H3;2-5H,1H3.
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate?
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate has a molecular weight of 1769.35 g/mol, XLogP of 13.98, 21 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate is sourced from PubChem (CID 161236097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).