2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid

C24H21NO6 — CID 168646570

IUPAC2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(C)cc3)cc2C(=O)O)C=CC=C1
InChIInChI=1S/C24H21NO6/c1-15-7-9-16(10-8-15)17-11-12-20(19(14-17)22(26)27)25-13-5-4-6-18(23(28)30-2)21(25)24(29)31-3/h4-14H,1-3H3,(H,26,27)
InChIKeyMJYFHUVYYFIEMF-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.85
Rot. Bonds5

About 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid (PubChem CID 168646570) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
PubChem CID168646570
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(C)cc3)cc2C(=O)O)C=CC=C1
InChIInChI=1S/C24H21NO6/c1-15-7-9-16(10-8-15)17-11-12-20(19(14-17)22(26)27)25-13-5-4-6-18(23(28)30-2)21(25)24(29)31-3/h4-14H,1-3H3,(H,26,27)
InChIKeyMJYFHUVYYFIEMF-UHFFFAOYSA-N
XLogP3.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid?
The IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid (CID 168646570) is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid?
The canonical SMILES for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(C)cc3)cc2C(=O)O)C=CC=C1.
What is the InChIKey of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid?
The InChIKey is MJYFHUVYYFIEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-15-7-9-16(10-8-15)17-11-12-20(19(14-17)22(26)27)25-13-5-4-6-18(23(28)30-2)21(25)24(29)31-3/h4-14H,1-3H3,(H,26,27).
What are the key properties of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid?
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid has a molecular weight of 419.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 168646570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).