2-benzylidene-3-methyl-4-phenylbutanoic acid

C18H18O2 — CID 175213600

IUPAC2-benzylidene-3-methyl-4-phenylbutanoic acid
SMILESCC(Cc1ccccc1)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18O2/c1-14(12-15-8-4-2-5-9-15)17(18(19)20)13-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,19,20)
InChIKeyZJHRJLSKSSLDBZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.03
Rot. Bonds5

About 2-benzylidene-3-methyl-4-phenylbutanoic acid

2-benzylidene-3-methyl-4-phenylbutanoic acid (PubChem CID 175213600) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-benzylidene-3-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-benzylidene-3-methyl-4-phenylbutanoic acid
PubChem CID175213600
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name2-benzylidene-3-methyl-4-phenylbutanoic acid
SMILESCC(Cc1ccccc1)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18O2/c1-14(12-15-8-4-2-5-9-15)17(18(19)20)13-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,19,20)
InChIKeyZJHRJLSKSSLDBZ-UHFFFAOYSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-3-ethylbutanedioic acid
CID 54436000
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
CID 20537348
CID 20537348
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
oxalic acid;1-phenylpropan-2-ol
CID 162336088
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(2E)-2-benzylidene-3-methylbutanamide
CID 20836396
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
bromo 2-benzylidene-3-methylpentanoate
CID 174576332

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-benzylidene-3-methyl-4-phenylbutanoic acid (CID 175213600) is 2-benzylidene-3-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-benzylidene-3-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-benzylidene-3-methyl-4-phenylbutanoic acid is CC(Cc1ccccc1)C(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylidene-3-methyl-4-phenylbutanoic acid?
The InChIKey is ZJHRJLSKSSLDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-14(12-15-8-4-2-5-9-15)17(18(19)20)13-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,19,20).
What are the key properties of 2-benzylidene-3-methyl-4-phenylbutanoic acid?
2-benzylidene-3-methyl-4-phenylbutanoic acid has a molecular weight of 266.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 175213600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).