ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate

C29H23NO5 — CID 4736135

IUPACethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3cccc(NC(=O)c4ccccc4)c3)o2)cc1
InChIInChI=1S/C29H23NO5/c1-2-34-29(33)22-13-11-20(12-14-22)27-18-16-25(35-27)15-17-26(31)23-9-6-10-24(19-23)30-28(32)21-7-4-3-5-8-21/h3-19H,2H2,1H3,(H,30,32)
InChIKeyYGSDWNDDTXMHHV-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.27
Rot. Bonds8

About ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 4736135) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID4736135
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Nameethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3cccc(NC(=O)c4ccccc4)c3)o2)cc1
InChIInChI=1S/C29H23NO5/c1-2-34-29(33)22-13-11-20(12-14-22)27-18-16-25(35-27)15-17-26(31)23-9-6-10-24(19-23)30-28(32)21-7-4-3-5-8-21/h3-19H,2H2,1H3,(H,30,32)
InChIKeyYGSDWNDDTXMHHV-UHFFFAOYSA-N
XLogP6.27
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
N-[3-[3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]phenyl]benzamide
CID 4736164
ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
CID 8814170
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448
ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
CID 4736129
N-[4-[3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]benzamide
CID 4736275
N-[3-[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]-2-methylfuran-3-carboxamide
CID 18830572
ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate
CID 1491630
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
N-[3-[3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 4736046

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 4736135) is ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3cccc(NC(=O)c4ccccc4)c3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is YGSDWNDDTXMHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5/c1-2-34-29(33)22-13-11-20(12-14-22)27-18-16-25(35-27)15-17-26(31)23-9-6-10-24(19-23)30-28(32)21-7-4-3-5-8-21/h3-19H,2H2,1H3,(H,30,32).
What are the key properties of ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 4736135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).