4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid

C18H18N2O4 — CID 154862678

IUPAC4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
SMILESCOc1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)CCCO2
InChIInChI=1S/C18H18N2O4/c1-23-14-8-9-17-15(11-14)16(3-2-10-24-17)20-19-13-6-4-12(5-7-13)18(21)22/h4-9,11,19H,2-3,10H2,1H3,(H,21,22)/b20-16+
InChIKeyCKVDAFYIBZLGAV-CAPFRKAQSA-N
MW326.35 g/mol
LogP3.38
Rot. Bonds4

About 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid

4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid (PubChem CID 154862678) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
PubChem CID154862678
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
SMILESCOc1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)CCCO2
InChIInChI=1S/C18H18N2O4/c1-23-14-8-9-17-15(11-14)16(3-2-10-24-17)20-19-13-6-4-12(5-7-13)18(21)22/h4-9,11,19H,2-3,10H2,1H3,(H,21,22)/b20-16+
InChIKeyCKVDAFYIBZLGAV-CAPFRKAQSA-N
XLogP3.38
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-(6-methoxy-2,3-dihydroinden-1-ylidene)hydrazinyl]benzoic acid
CID 154862519
2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
CID 154861455
N-(3,4-dihydro-2H-chromen-6-yl)-4-methoxybenzamide
CID 110726170
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
6-(4-methoxyanilino)-2,3-dihydrochromen-4-one
CID 164680994
4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 91942407
2-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-4-methoxyphenolate
CID 135692416
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154986
4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid
CID 141414839
N-[(Z)-[1-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-indol-4-ylidene]amino]aniline
CID 6373794

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid (CID 154862678) is 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid is COc1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)CCCO2.
What is the InChIKey of 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
The InChIKey is CKVDAFYIBZLGAV-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-14-8-9-17-15(11-14)16(3-2-10-24-17)20-19-13-6-4-12(5-7-13)18(21)22/h4-9,11,19H,2-3,10H2,1H3,(H,21,22)/b20-16+.
What are the key properties of 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 154862678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).