(5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one

C23H25NO2 — CID 5467980

IUPAC(5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one
SMILESCCOc1ccc(NCC2CC/C(=C\C=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H25NO2/c1-2-26-22-15-13-21(14-16-22)24-17-20-12-11-19(23(20)25)10-6-9-18-7-4-3-5-8-18/h3-10,13-16,20,24H,2,11-12,17H2,1H3/b9-6+,19-10+
InChIKeyFEPMONSCOIXCFL-AVSIYSEJSA-N
MW347.46 g/mol
LogP5.12
Rot. Bonds7

About (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one

(5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one (PubChem CID 5467980) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one
PubChem CID5467980
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one
SMILESCCOc1ccc(NCC2CC/C(=C\C=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H25NO2/c1-2-26-22-15-13-21(14-16-22)24-17-20-12-11-19(23(20)25)10-6-9-18-7-4-3-5-8-18/h3-10,13-16,20,24H,2,11-12,17H2,1H3/b9-6+,19-10+
InChIKeyFEPMONSCOIXCFL-AVSIYSEJSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one (CID 5467980) is (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one is CCOc1ccc(NCC2CC/C(=C\C=C\c3ccccc3)C2=O)cc1.
What is the InChIKey of (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one?
The InChIKey is FEPMONSCOIXCFL-AVSIYSEJSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-26-22-15-13-21(14-16-22)24-17-20-12-11-19(23(20)25)10-6-9-18-7-4-3-5-8-18/h3-10,13-16,20,24H,2,11-12,17H2,1H3/b9-6+,19-10+.
What are the key properties of (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one?
(5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one has a molecular weight of 347.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(4-ethoxyanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]cyclopentan-1-one is sourced from PubChem (CID 5467980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).