ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate

C23H18O4 — CID 126374428

IUPACethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)c1
InChIInChI=1S/C23H18O4/c1-2-26-23(25)17-8-5-7-16(13-17)21-11-10-19(27-21)14-18-12-15-6-3-4-9-20(15)22(18)24/h3-11,13-14H,2,12H2,1H3/b18-14+
InChIKeyXXJFDNRCXBQSGJ-NBVRZTHBSA-N
MW358.39 g/mol
LogP4.95
Rot. Bonds4

About ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate

ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126374428) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126374428
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Nameethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)c1
InChIInChI=1S/C23H18O4/c1-2-26-23(25)17-8-5-7-16(13-17)21-11-10-19(27-21)14-18-12-15-6-3-4-9-20(15)22(18)24/h3-11,13-14H,2,12H2,1H3/b18-14+
InChIKeyXXJFDNRCXBQSGJ-NBVRZTHBSA-N
XLogP4.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.95
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 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126373216
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 3390241
ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6530114
ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate
CID 4736130
ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
CID 135055607
ethyl 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1495011
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate (CID 126374428) is ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)c1.
What is the InChIKey of ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is XXJFDNRCXBQSGJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H18O4/c1-2-26-23(25)17-8-5-7-16(13-17)21-11-10-19(27-21)14-18-12-15-6-3-4-9-20(15)22(18)24/h3-11,13-14H,2,12H2,1H3/b18-14+.
What are the key properties of ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 358.39 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126374428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).