(E)-2,3-bis(4-methylphenyl)but-2-enoic acid

C18H18O2 — CID 137447893

IUPAC(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
SMILESC/C(=C(\C(=O)O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O2/c1-12-4-8-15(9-5-12)14(3)17(18(19)20)16-10-6-13(2)7-11-16/h4-11H,1-3H3,(H,19,20)/b17-14+
InChIKeyODDQOXYBSBKEAE-SAPNQHFASA-N
MW266.34 g/mol
LogP4.32
Rot. Bonds3

About (E)-2,3-bis(4-methylphenyl)but-2-enoic acid

(E)-2,3-bis(4-methylphenyl)but-2-enoic acid (PubChem CID 137447893) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (E)-2,3-bis(4-methylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
PubChem CID137447893
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
SMILESC/C(=C(\C(=O)O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O2/c1-12-4-8-15(9-5-12)14(3)17(18(19)20)16-10-6-13(2)7-11-16/h4-11H,1-3H3,(H,19,20)/b17-14+
InChIKeyODDQOXYBSBKEAE-SAPNQHFASA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride
CID 88719919
ethane;1-methyl-4-[3-(4-methylphenyl)but-2-en-2-yl]benzene
CID 91583110
(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 69412330
(Z)-3-(3,5-dimethylphenyl)-2,3-bis(4-methylphenyl)prop-2-enoic acid
CID 137447920
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
acetic acid;4-methylbenzoic acid
CID 68925030
1-[2,5-dimethyl-4-(4-methylphenyl)hexa-2,4-dien-3-yl]-4-methylbenzene
CID 132538169
carbonic acid;1,4-xylene
CID 89415214
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(4-methylphenyl)but-2-enoic acid?
The IUPAC name of (E)-2,3-bis(4-methylphenyl)but-2-enoic acid (CID 137447893) is (E)-2,3-bis(4-methylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-2,3-bis(4-methylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-2,3-bis(4-methylphenyl)but-2-enoic acid is C/C(=C(\C(=O)O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (E)-2,3-bis(4-methylphenyl)but-2-enoic acid?
The InChIKey is ODDQOXYBSBKEAE-SAPNQHFASA-N. The full InChI is InChI=1S/C18H18O2/c1-12-4-8-15(9-5-12)14(3)17(18(19)20)16-10-6-13(2)7-11-16/h4-11H,1-3H3,(H,19,20)/b17-14+.
What are the key properties of (E)-2,3-bis(4-methylphenyl)but-2-enoic acid?
(E)-2,3-bis(4-methylphenyl)but-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(4-methylphenyl)but-2-enoic acid is sourced from PubChem (CID 137447893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).