4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid

C16H14N2O4 — CID 23291014

IUPAC4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
SMILESO=C(N/N=C/c1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C16H14N2O4/c19-15(20)14-8-6-12(7-9-14)10-17-18-16(21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,21)(H,19,20)/b17-10+
InChIKeyKGMGMTMBJOLGCD-LICLKQGHSA-N
MW298.30 g/mol
LogP2.65
Rot. Bonds5

About 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid

4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid (PubChem CID 23291014) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
PubChem CID23291014
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
SMILESO=C(N/N=C/c1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C16H14N2O4/c19-15(20)14-8-6-12(7-9-14)10-17-18-16(21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,21)(H,19,20)/b17-10+
InChIKeyKGMGMTMBJOLGCD-LICLKQGHSA-N
XLogP2.65
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135770392
4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5333573
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136986984
4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 2254790
O-benzyl N-(benzylideneamino)carbamothioate
CID 154153240
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid (CID 23291014) is 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid is O=C(N/N=C/c1ccc(C(=O)O)cc1)OCc1ccccc1.
What is the InChIKey of 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid?
The InChIKey is KGMGMTMBJOLGCD-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-15(20)14-8-6-12(7-9-14)10-17-18-16(21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,21)(H,19,20)/b17-10+.
What are the key properties of 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid?
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 23291014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).