[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate

C16H15NO4 — CID 42695400

IUPAC[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate
SMILESCOc1ccc(/C=C/C(C)=N/OC(=O)c2ccco2)cc1
InChIInChI=1S/C16H15NO4/c1-12(17-21-16(18)15-4-3-11-20-15)5-6-13-7-9-14(19-2)10-8-13/h3-11H,1-2H3/b6-5+,17-12+
InChIKeyKNHDCCZABGZBOT-UEMOYGGNSA-N
MW285.30 g/mol
LogP3.53
Rot. Bonds5

About [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate

[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate (PubChem CID 42695400) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate.

Molecular Properties

Compound Name[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate
PubChem CID42695400
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate
SMILESCOc1ccc(/C=C/C(C)=N/OC(=O)c2ccco2)cc1
InChIInChI=1S/C16H15NO4/c1-12(17-21-16(18)15-4-3-11-20-15)5-6-13-7-9-14(19-2)10-8-13/h3-11H,1-2H3/b6-5+,17-12+
InChIKeyKNHDCCZABGZBOT-UEMOYGGNSA-N
XLogP3.53
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 24816776
[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate
CID 141018323
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 7285122
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 19660610
[2-(4-methoxybenzoyl)oxyphenyl] furan-2-carboxylate
CID 91715138
2-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]oxypropanehydrazide
CID 46192030
2-[(E)-2-(4-methoxyphenyl)ethenyl]furan
CID 11052638
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate?
The IUPAC name of [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate (CID 42695400) is [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate.
What is the SMILES notation for [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate?
The canonical SMILES for [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate is COc1ccc(/C=C/C(C)=N/OC(=O)c2ccco2)cc1.
What is the InChIKey of [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate?
The InChIKey is KNHDCCZABGZBOT-UEMOYGGNSA-N. The full InChI is InChI=1S/C16H15NO4/c1-12(17-21-16(18)15-4-3-11-20-15)5-6-13-7-9-14(19-2)10-8-13/h3-11H,1-2H3/b6-5+,17-12+.
What are the key properties of [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate?
[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] furan-2-carboxylate is sourced from PubChem (CID 42695400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).