4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid

C18H18N2O5 — CID 135813467

IUPAC4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
SMILESCOc1cc(/C=N/c2ccc(NC(=O)CCC(=O)O)cc2)ccc1O
InChIInChI=1S/C18H18N2O5/c1-25-16-10-12(2-7-15(16)21)11-19-13-3-5-14(6-4-13)20-17(22)8-9-18(23)24/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)(H,23,24)/b19-11+
InChIKeyCATTWWONXFQGTN-YBFXNURJSA-N
MW342.35 g/mol
LogP2.95
Rot. Bonds7

About 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid

4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid (PubChem CID 135813467) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
PubChem CID135813467
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
SMILESCOc1cc(/C=N/c2ccc(NC(=O)CCC(=O)O)cc2)ccc1O
InChIInChI=1S/C18H18N2O5/c1-25-16-10-12(2-7-15(16)21)11-19-13-3-5-14(6-4-13)20-17(22)8-9-18(23)24/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)(H,23,24)/b19-11+
InChIKeyCATTWWONXFQGTN-YBFXNURJSA-N
XLogP2.95
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
CID 135609066
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135757722
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
4-[(4-fluorophenyl)iminomethyl]-2-methoxyphenol
CID 693204
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N-[4-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl]acetamide
CID 694284
4-[[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]iminomethyl]-2-methoxyphenol;4-pyridin-4-ylpyridine
CID 139088925
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(3-methylbutanoylamino)benzamide
CID 135685561
N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 135560328

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid (CID 135813467) is 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid is COc1cc(/C=N/c2ccc(NC(=O)CCC(=O)O)cc2)ccc1O.
What is the InChIKey of 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
The InChIKey is CATTWWONXFQGTN-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-16-10-12(2-7-15(16)21)11-19-13-3-5-14(6-4-13)20-17(22)8-9-18(23)24/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)(H,23,24)/b19-11+.
What are the key properties of 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid?
4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 135813467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).