(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid

C18H18O2 — CID 82092013

IUPAC(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2cccc(C)c2C)cc1
InChIInChI=1S/C18H18O2/c1-12-5-4-6-17(14(12)3)16-9-7-15(8-10-16)13(2)11-18(19)20/h4-11H,1-3H3,(H,19,20)/b13-11+
InChIKeyGTVFMOYNJMMJLP-ACCUITESSA-N
MW266.34 g/mol
LogP4.46
Rot. Bonds3

About (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid

(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid (PubChem CID 82092013) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
PubChem CID82092013
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2cccc(C)c2C)cc1
InChIInChI=1S/C18H18O2/c1-12-5-4-6-17(14(12)3)16-9-7-15(8-10-16)13(2)11-18(19)20/h4-11H,1-3H3,(H,19,20)/b13-11+
InChIKeyGTVFMOYNJMMJLP-ACCUITESSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.46
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

(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
1-[4-(2,3-dimethylphenyl)phenyl]propan-2-one
CID 114081436
2-[4-(2,3-dimethylphenyl)phenyl]-2-methylpropanoic acid
CID 82092597
(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
CID 21322547
1,1'-biphenyl;1,2-dimethyl-3-phenylbenzene
CID 173440409
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674
4-(2,3-dimethylphenyl)benzaldehyde
CID 53426139
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
CID 82544129
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(E)-3-(4-iodophenyl)but-2-enoic acid
CID 131527312
(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid (CID 82092013) is (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(-c2cccc(C)c2C)cc1.
What is the InChIKey of (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid?
The InChIKey is GTVFMOYNJMMJLP-ACCUITESSA-N. The full InChI is InChI=1S/C18H18O2/c1-12-5-4-6-17(14(12)3)16-9-7-15(8-10-16)13(2)11-18(19)20/h4-11H,1-3H3,(H,19,20)/b13-11+.
What are the key properties of (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid?
(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 82092013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).