(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid

C11H10Cl2O2 — CID 67866076

IUPAC(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
SMILESCCc1c(/C=C/C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2O2/c1-2-8-7(4-6-10(14)15)3-5-9(12)11(8)13/h3-6H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyIDURDNQDYRYHSI-GQCTYLIASA-N
MW245.10 g/mol
LogP3.65
Rot. Bonds3

About (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid

(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid (PubChem CID 67866076) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
PubChem CID67866076
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
SMILESCCc1c(/C=C/C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2O2/c1-2-8-7(4-6-10(14)15)3-5-9(12)11(8)13/h3-6H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyIDURDNQDYRYHSI-GQCTYLIASA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.65
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

3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
CID 67389281
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
CID 66719904
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134622867

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid (CID 67866076) is (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid is CCc1c(/C=C/C(=O)O)ccc(Cl)c1Cl.
What is the InChIKey of (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid?
The InChIKey is IDURDNQDYRYHSI-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-2-8-7(4-6-10(14)15)3-5-9(12)11(8)13/h3-6H,2H2,1H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid?
(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid has a molecular weight of 245.10 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 67866076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).