[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone

C20H18O — CID 167178533

IUPAC[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone
SMILESC=C/C(=C\C(=C)C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H18O/c1-4-16(13-15(2)3)18-11-8-12-19(14-18)20(21)17-9-6-5-7-10-17/h4-14H,1-2H2,3H3/b16-13+
InChIKeyNIPFTSQCVXYCIH-DTQAZKPQSA-N
MW274.36 g/mol
LogP5.06
Rot. Bonds5

About [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone

[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone (PubChem CID 167178533) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone
PubChem CID167178533
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone
SMILESC=C/C(=C\C(=C)C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H18O/c1-4-16(13-15(2)3)18-11-8-12-19(14-18)20(21)17-9-6-5-7-10-17/h4-14H,1-2H2,3H3/b16-13+
InChIKeyNIPFTSQCVXYCIH-DTQAZKPQSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone?
The IUPAC name of [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone (CID 167178533) is [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone?
The canonical SMILES for [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone is C=C/C(=C\C(=C)C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone?
The InChIKey is NIPFTSQCVXYCIH-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H18O/c1-4-16(13-15(2)3)18-11-8-12-19(14-18)20(21)17-9-6-5-7-10-17/h4-14H,1-2H2,3H3/b16-13+.
What are the key properties of [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone?
[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone has a molecular weight of 274.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 167178533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).