4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid

C17H16N2O4 — CID 135609066

IUPAC4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16N2O4/c20-15-7-1-12(2-8-15)11-18-13-3-5-14(6-4-13)19-16(21)9-10-17(22)23/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)/b18-11+
InChIKeyHKHLDTHPDNLSOS-WOJGMQOQSA-N
MW312.33 g/mol
LogP2.95
Rot. Bonds6

About 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid

4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid (PubChem CID 135609066) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
PubChem CID135609066
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16N2O4/c20-15-7-1-12(2-8-15)11-18-13-3-5-14(6-4-13)19-16(21)9-10-17(22)23/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)/b18-11+
InChIKeyHKHLDTHPDNLSOS-WOJGMQOQSA-N
XLogP2.95
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
CID 135813467
8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
N-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]butanamide
CID 835055
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
N-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]heptanamide
CID 56695059
N,N'-bis[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
CID 136704221
4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid
CID 1271190
bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate
CID 171770387
7-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 135777450
N-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]propanamide
CID 835020
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid (CID 135609066) is 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
The InChIKey is HKHLDTHPDNLSOS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-15-7-1-12(2-8-15)11-18-13-3-5-14(6-4-13)19-16(21)9-10-17(22)23/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)/b18-11+.
What are the key properties of 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 135609066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).