4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

C30H28N2O4 — CID 126499257

IUPAC4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2CN2CCOc3cc(C(=O)NCC4=CCCC=C4)ccc32)cc1
InChIInChI=1S/C30H28N2O4/c33-29(31-19-21-6-2-1-3-7-21)24-14-15-27-28(18-24)36-17-16-32(27)20-25-8-4-5-9-26(25)22-10-12-23(13-11-22)30(34)35/h2,4-15,18H,1,3,16-17,19-20H2,(H,31,33)(H,34,35)
InChIKeyPIMNPKCILWTDMO-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.46
Rot. Bonds7

About 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 126499257) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID126499257
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2CN2CCOc3cc(C(=O)NCC4=CCCC=C4)ccc32)cc1
InChIInChI=1S/C30H28N2O4/c33-29(31-19-21-6-2-1-3-7-21)24-14-15-27-28(18-24)36-17-16-32(27)20-25-8-4-5-9-26(25)22-10-12-23(13-11-22)30(34)35/h2,4-15,18H,1,3,16-17,19-20H2,(H,31,33)(H,34,35)
InChIKeyPIMNPKCILWTDMO-UHFFFAOYSA-N
XLogP5.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
4-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499205
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645633
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
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
3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid
CID 117219287
4-[(2-chlorophenyl)methyl]-N-hydroxy-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645628
N-hydroxy-4-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645914
4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499531
1-acetyl-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 38262055

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 126499257) is 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2CN2CCOc3cc(C(=O)NCC4=CCCC=C4)ccc32)cc1.
What is the InChIKey of 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is PIMNPKCILWTDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c33-29(31-19-21-6-2-1-3-7-21)24-14-15-27-28(18-24)36-17-16-32(27)20-25-8-4-5-9-26(25)22-10-12-23(13-11-22)30(34)35/h2,4-15,18H,1,3,16-17,19-20H2,(H,31,33)(H,34,35).
What are the key properties of 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 126499257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).