2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

C31H27ClN2O4 — CID 123923343

IUPAC2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C31H27ClN2O4/c1-20(23-5-4-6-25(32)17-23)33-30(35)24-13-14-28-29(18-24)38-16-15-34(28)19-21-9-11-22(12-10-21)26-7-2-3-8-27(26)31(36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,33,35)(H,36,37)
InChIKeyYLKZIGUTRNHVAE-UHFFFAOYSA-N
MW527.02 g/mol
LogP6.60
Rot. Bonds7

About 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 123923343) has the molecular formula C31H27ClN2O4 and a molecular weight of 527.02 g/mol. Its IUPAC name is 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID123923343
Molecular FormulaC31H27ClN2O4
Molecular Weight527.02 g/mol
Exact Mass526.17
IUPAC Name2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C31H27ClN2O4/c1-20(23-5-4-6-25(32)17-23)33-30(35)24-13-14-28-29(18-24)38-16-15-34(28)19-21-9-11-22(12-10-21)26-7-2-3-8-27(26)31(36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,33,35)(H,36,37)
InChIKeyYLKZIGUTRNHVAE-UHFFFAOYSA-N
XLogP6.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499531
2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 126499245
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
4-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499205
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074888
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 118088185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 123923343) is 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is CC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is YLKZIGUTRNHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O4/c1-20(23-5-4-6-25(32)17-23)33-30(35)24-13-14-28-29(18-24)38-16-15-34(28)19-21-9-11-22(12-10-21)26-7-2-3-8-27(26)31(36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 527.02 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123923343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).