4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid

C18H17N3O3 — CID 54512781

IUPAC4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid
SMILESC=Cc1ccc(CN(N=Cc2ccc(C(=O)O)cc2)C(N)=O)cc1
InChIInChI=1S/C18H17N3O3/c1-2-13-3-5-15(6-4-13)12-21(18(19)24)20-11-14-7-9-16(10-8-14)17(22)23/h2-11H,1,12H2,(H2,19,24)(H,22,23)
InChIKeyYKHOLXWPJZGDOX-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.94
Rot. Bonds6

About 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid

4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 54512781) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid
PubChem CID54512781
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid
SMILESC=Cc1ccc(CN(N=Cc2ccc(C(=O)O)cc2)C(N)=O)cc1
InChIInChI=1S/C18H17N3O3/c1-2-13-3-5-15(6-4-13)12-21(18(19)24)20-11-14-7-9-16(10-8-14)17(22)23/h2-11H,1,12H2,(H2,19,24)(H,22,23)
InChIKeyYKHOLXWPJZGDOX-UHFFFAOYSA-N
XLogP2.94
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-benzyl-1-(benzylideneamino)urea
CID 71443494
4-ethenylbenzoic acid;silver
CID 58108047
1-[(4-ethenylphenyl)methyl]-1-methylurea
CID 91376596
4-ethenylbenzoic acid;styrene
CID 22341601
4-(4-ethenylphenyl)benzoic acid
CID 10955203
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine
CID 6510849
2-[butanoyl-[(E)-(4-ethenylphenyl)methylideneamino]amino]acetic acid
CID 88849120
1,4-bis(ethenyl)benzene;urea
CID 18766675
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
CID 121200079
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651

Frequently Asked Questions

What is the IUPAC name of 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid (CID 54512781) is 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid is C=Cc1ccc(CN(N=Cc2ccc(C(=O)O)cc2)C(N)=O)cc1.
What is the InChIKey of 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is YKHOLXWPJZGDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-13-3-5-15(6-4-13)12-21(18(19)24)20-11-14-7-9-16(10-8-14)17(22)23/h2-11H,1,12H2,(H2,19,24)(H,22,23).
What are the key properties of 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid?
4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 54512781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).