4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid

C20H18O2 — CID 87076183

IUPAC4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
SMILESCC(=CC(C=Cc1ccccc1)=Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H18O2/c1-16(20(21)22)14-19(15-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-15H,1H3,(H,21,22)
InChIKeyYLNQIGLSJKJDMP-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.81
Rot. Bonds5

About 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid

4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid (PubChem CID 87076183) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
PubChem CID87076183
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
SMILESCC(=CC(C=Cc1ccccc1)=Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H18O2/c1-16(20(21)22)14-19(15-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-15H,1H3,(H,21,22)
InChIKeyYLNQIGLSJKJDMP-UHFFFAOYSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
4-benzylidene-2-methylhex-2-enoic acid
CID 126650442
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
CID 85132493
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
acetic acid;stilbene
CID 172803728
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
CID 175947090

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid?
The IUPAC name of 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid (CID 87076183) is 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid.
What is the SMILES notation for 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid?
The canonical SMILES for 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid is CC(=CC(C=Cc1ccccc1)=Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid?
The InChIKey is YLNQIGLSJKJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-16(20(21)22)14-19(15-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-15H,1H3,(H,21,22).
What are the key properties of 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid?
4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid has a molecular weight of 290.36 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid is sourced from PubChem (CID 87076183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).