(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one

C26H29NO — CID 90679217

IUPAC(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C(=C(\C=C1CCCCC1)c1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C26H29NO/c28-26(27-18-10-11-19-27)25(23-16-8-3-9-17-23)24(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h2-3,6-9,14-17,20H,1,4-5,10-13,18-19H2/b25-24+
InChIKeyFESGMRKIOFCHCV-OCOZRVBESA-N
MW371.52 g/mol
LogP6.11
Rot. Bonds4

About (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one

(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 90679217) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID90679217
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C(=C(\C=C1CCCCC1)c1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C26H29NO/c28-26(27-18-10-11-19-27)25(23-16-8-3-9-17-23)24(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h2-3,6-9,14-17,20H,1,4-5,10-13,18-19H2/b25-24+
InChIKeyFESGMRKIOFCHCV-OCOZRVBESA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one (CID 90679217) is (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one is O=C(/C(=C(\C=C1CCCCC1)c1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is FESGMRKIOFCHCV-OCOZRVBESA-N. The full InChI is InChI=1S/C26H29NO/c28-26(27-18-10-11-19-27)25(23-16-8-3-9-17-23)24(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h2-3,6-9,14-17,20H,1,4-5,10-13,18-19H2/b25-24+.
What are the key properties of (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one?
(E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 371.52 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexylidene-2,3-diphenyl-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 90679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).