2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

C30H23ClN2O5 — CID 156781366

IUPAC2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(Cc1ccccc1Cl)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H23ClN2O5/c31-25-8-4-1-5-21(25)15-28(34)32-22-13-14-26-27(16-22)38-18-29(35)33(26)17-19-9-11-20(12-10-19)23-6-2-3-7-24(23)30(36)37/h1-14,16H,15,17-18H2,(H,32,34)(H,36,37)
InChIKeyFHZQPCOENOPNST-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.81
Rot. Bonds7

About 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 156781366) has the molecular formula C30H23ClN2O5 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID156781366
Molecular FormulaC30H23ClN2O5
Molecular Weight526.98 g/mol
Exact Mass526.13
IUPAC Name2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(Cc1ccccc1Cl)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H23ClN2O5/c31-25-8-4-1-5-21(25)15-28(34)32-22-13-14-26-27(16-22)38-18-29(35)33(26)17-19-9-11-20(12-10-19)23-6-2-3-7-24(23)30(36)37/h1-14,16H,15,17-18H2,(H,32,34)(H,36,37)
InChIKeyFHZQPCOENOPNST-UHFFFAOYSA-N
XLogP5.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 156781373
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
4-[(2-chlorophenyl)methyl]-7-hydroxy-1,4-benzoxazin-3-one
CID 82063570
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
CID 156827900
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 55726255
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79785245
4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194583
2-(2-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 86978792
N-(3-chloro-4-methylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 156781366) is 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is O=C(Cc1ccccc1Cl)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is FHZQPCOENOPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O5/c31-25-8-4-1-5-21(25)15-28(34)32-22-13-14-26-27(16-22)38-18-29(35)33(26)17-19-9-11-20(12-10-19)23-6-2-3-7-24(23)30(36)37/h1-14,16H,15,17-18H2,(H,32,34)(H,36,37).
What are the key properties of 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 526.98 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 156781366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).