(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one

C20H18O — CID 92523827

IUPAC(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
SMILESC[C@@H]1C/C(=C/c2ccccc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C20H18O/c1-15-12-18(13-16-8-4-2-5-9-16)20(21)19(15)14-17-10-6-3-7-11-17/h2-11,13-15H,12H2,1H3/b18-13-,19-14+/t15-/m1/s1
InChIKeyUXKDFKBXAPVURZ-IPARKIBGSA-N
MW274.36 g/mol
LogP4.76
Rot. Bonds2

About (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one

(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one (PubChem CID 92523827) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
PubChem CID92523827
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
SMILESC[C@@H]1C/C(=C/c2ccccc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C20H18O/c1-15-12-18(13-16-8-4-2-5-9-16)20(21)19(15)14-17-10-6-3-7-11-17/h2-11,13-15H,12H2,1H3/b18-13-,19-14+/t15-/m1/s1
InChIKeyUXKDFKBXAPVURZ-IPARKIBGSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
CID 134860997
(2E,3R,6E)-2,6-bis[(4-chlorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98563066
(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98392647
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
2-benzylidenecyclobutan-1-one
CID 73042587
(2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one
CID 102583657
4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 125114085
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127

Frequently Asked Questions

What is the IUPAC name of (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one?
The IUPAC name of (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one (CID 92523827) is (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one.
What is the SMILES notation for (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one?
The canonical SMILES for (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one is C[C@@H]1C/C(=C/c2ccccc2)C(=O)/C1=C/c1ccccc1.
What is the InChIKey of (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one?
The InChIKey is UXKDFKBXAPVURZ-IPARKIBGSA-N. The full InChI is InChI=1S/C20H18O/c1-15-12-18(13-16-8-4-2-5-9-16)20(21)19(15)14-17-10-6-3-7-11-17/h2-11,13-15H,12H2,1H3/b18-13-,19-14+/t15-/m1/s1.
What are the key properties of (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one?
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one has a molecular weight of 274.36 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one is sourced from PubChem (CID 92523827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).