4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid

C31H27N3O6 — CID 126499255

IUPAC4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid
SMILESO=C(O)c1ccc(C2C=CC=CC=C2CN2CCOc3cc(C(=O)NCc4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C31H27N3O6/c35-30(32-19-21-6-13-26(14-7-21)34(38)39)24-12-15-28-29(18-24)40-17-16-33(28)20-25-4-2-1-3-5-27(25)22-8-10-23(11-9-22)31(36)37/h1-15,18,27H,16-17,19-20H2,(H,32,35)(H,36,37)
InChIKeyDOTONRLCSKHNBM-UHFFFAOYSA-N
MW537.57 g/mol
LogP5.26
Rot. Bonds8

About 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid

4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid (PubChem CID 126499255) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid
PubChem CID126499255
Molecular FormulaC31H27N3O6
Molecular Weight537.57 g/mol
Exact Mass537.19
IUPAC Name4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid
SMILESO=C(O)c1ccc(C2C=CC=CC=C2CN2CCOc3cc(C(=O)NCc4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C31H27N3O6/c35-30(32-19-21-6-13-26(14-7-21)34(38)39)24-12-15-28-29(18-24)40-17-16-33(28)20-25-4-2-1-3-5-27(25)22-8-10-23(11-9-22)31(36)37/h1-15,18,27H,16-17,19-20H2,(H,32,35)(H,36,37)
InChIKeyDOTONRLCSKHNBM-UHFFFAOYSA-N
XLogP5.26
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]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-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 126499257
7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
4-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499205
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
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-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
CID 11561714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid?
The IUPAC name of 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) is 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid is O=C(O)c1ccc(C2C=CC=CC=C2CN2CCOc3cc(C(=O)NCc4ccc([N+](=O)[O-])cc4)ccc32)cc1.
What is the InChIKey of 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid?
The InChIKey is DOTONRLCSKHNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O6/c35-30(32-19-21-6-13-26(14-7-21)34(38)39)24-12-15-28-29(18-24)40-17-16-33(28)20-25-4-2-1-3-5-27(25)22-8-10-23(11-9-22)31(36)37/h1-15,18,27H,16-17,19-20H2,(H,32,35)(H,36,37).
What are the key properties of 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid?
4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid has a molecular weight of 537.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid is sourced from PubChem (CID 126499255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).