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

C30H26N2O4 — CID 123956528

IUPAC2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H26N2O4/c33-29(31-19-21-6-2-1-3-7-21)24-14-15-27-28(18-24)36-17-16-32(27)20-22-10-12-23(13-11-22)25-8-4-5-9-26(25)30(34)35/h1-15,18H,16-17,19-20H2,(H,31,33)(H,34,35)
InChIKeyARZCZFZWQWSHST-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.38
Rot. Bonds7

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

2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 123956528) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID123956528
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H26N2O4/c33-29(31-19-21-6-2-1-3-7-21)24-14-15-27-28(18-24)36-17-16-32(27)20-22-10-12-23(13-11-22)25-8-4-5-9-26(25)30(34)35/h1-15,18H,16-17,19-20H2,(H,31,33)(H,34,35)
InChIKeyARZCZFZWQWSHST-UHFFFAOYSA-N
XLogP5.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499205
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
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 126499257
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
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-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467854
4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid
CID 126499255
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467853

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 123956528) is 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is O=C(NCc1ccccc1)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is ARZCZFZWQWSHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c33-29(31-19-21-6-2-1-3-7-21)24-14-15-27-28(18-24)36-17-16-32(27)20-22-10-12-23(13-11-22)25-8-4-5-9-26(25)30(34)35/h1-15,18H,16-17,19-20H2,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123956528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).