[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate

C23H20N2O5 — CID 1134915

IUPAC[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H20N2O5/c1-16(26)30-19-11-9-17(10-12-19)14-20(25-23(28)21-8-5-13-29-21)22(27)24-15-18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,24,27)(H,25,28)/b20-14+
InChIKeyVNIWVCNRRUOGDM-XSFVSMFZSA-N
MW404.42 g/mol
LogP3.29
Rot. Bonds7

About [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 1134915) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID1134915
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H20N2O5/c1-16(26)30-19-11-9-17(10-12-19)14-20(25-23(28)21-8-5-13-29-21)22(27)24-15-18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,24,27)(H,25,28)/b20-14+
InChIKeyVNIWVCNRRUOGDM-XSFVSMFZSA-N
XLogP3.29
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[3-oxo-1-phenyl-3-(prop-2-enylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 2885271
N-[(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5338409
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
3-[[(Z)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propyl acetate
CID 2267677
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
methyl (Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 2180781
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7493686

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate (CID 1134915) is [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is VNIWVCNRRUOGDM-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-16(26)30-19-11-9-17(10-12-19)14-20(25-23(28)21-8-5-13-29-21)22(27)24-15-18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,24,27)(H,25,28)/b20-14+.
What are the key properties of [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 404.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 1134915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).