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

C23H20O4 — CID 4736125

IUPACethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C23H20O4/c1-3-26-23(25)19-10-8-18(9-11-19)22-15-13-20(27-22)12-14-21(24)17-6-4-16(2)5-7-17/h4-15H,3H2,1-2H3
InChIKeyXVLADHFPVXXVFH-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.33
Rot. Bonds6

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

ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 4736125) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID4736125
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Nameethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C23H20O4/c1-3-26-23(25)19-10-8-18(9-11-19)22-15-13-20(27-22)12-14-21(24)17-6-4-16(2)5-7-17/h4-15H,3H2,1-2H3
InChIKeyXVLADHFPVXXVFH-UHFFFAOYSA-N
XLogP5.33
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
CID 4736129
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
CID 8814170
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 4736125) is ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3ccc(C)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is XVLADHFPVXXVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-3-26-23(25)19-10-8-18(9-11-19)22-15-13-20(27-22)12-14-21(24)17-6-4-16(2)5-7-17/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 4736125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).