3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid

C63H60N4O10 — CID 160655249

IUPAC3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
SMILESCCOC(=O)c1cc(C(=O)NCc2ccc(C)nc2)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C24H24N2O3.C22H20N2O3.C17H16O4/c1-4-29-24(28)22-12-20(19-9-5-16(2)6-10-19)11-21(13-22)23(27)26-15-18-8-7-17(3)25-14-18;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12/h5-14H,4,15H2,1-3H3,(H,26,27);3-12H,13H2,1-2H3,(H,24,25)(H,26,27);4-10H,3H2,1-2H3,(H,18,19)
InChIKeyRKYNDVMDRFLVIF-UHFFFAOYSA-N
MW1033.19 g/mol
LogP12.00
Rot. Bonds15

About 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid

3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid (PubChem CID 160655249) has the molecular formula C63H60N4O10 and a molecular weight of 1033.19 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
PubChem CID160655249
Molecular FormulaC63H60N4O10
Molecular Weight1033.19 g/mol
Exact Mass1032.43
IUPAC Name3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
SMILESCCOC(=O)c1cc(C(=O)NCc2ccc(C)nc2)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C24H24N2O3.C22H20N2O3.C17H16O4/c1-4-29-24(28)22-12-20(19-9-5-16(2)6-10-19)11-21(13-22)23(27)26-15-18-8-7-17(3)25-14-18;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12/h5-14H,4,15H2,1-3H3,(H,26,27);3-12H,13H2,1-2H3,(H,24,25)(H,26,27);4-10H,3H2,1-2H3,(H,18,19)
InChIKeyRKYNDVMDRFLVIF-UHFFFAOYSA-N
XLogP12.00
TPSA211.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.19
LogP ≤ 512.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid with MolForge

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Related Compounds

Propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 118737331
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-4-ylmethylamino)pent-2-enyl]benzoate
CID 5459595
4-{(2R,4S)-1-(3,5-Dimethyl-benzoyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-2-ylmethyl}-benzoic acid
CID 44333527
5-Carbamoyl-2-[2-(4-fluoro-phenyl)-ethyl]-6-isobutyl-4-{4-[(pyridine-3-ylmethyl)-carbamoyl]-phenyl}-nicotinic acid ethyl ester
CID 24999908
Ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 24999910
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
CID 56966218
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998794
Methyl 3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzoate
CID 66586816
3-[[Methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
CID 66587941

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid (CID 160655249) is 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid is CCOC(=O)c1cc(C(=O)NCc2ccc(C)nc2)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1.
What is the InChIKey of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
The InChIKey is RKYNDVMDRFLVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3.C22H20N2O3.C17H16O4/c1-4-29-24(28)22-12-20(19-9-5-16(2)6-10-19)11-21(13-22)23(27)26-15-18-8-7-17(3)25-14-18;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12/h5-14H,4,15H2,1-3H3,(H,26,27);3-12H,13H2,1-2H3,(H,24,25)(H,26,27);4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid?
3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid has a molecular weight of 1033.19 g/mol, XLogP of 12.00, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoate;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 160655249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).