(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid

C11H10Cl2O3 — CID 900851

IUPAC(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Cl)cc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+
InChIKeyIJWCOUWEFPARFU-ONEGZZNKSA-N
MW261.10 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid

(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid (PubChem CID 900851) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
PubChem CID900851
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Cl)cc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+
InChIKeyIJWCOUWEFPARFU-ONEGZZNKSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid (CID 900851) is (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid is CCOc1c(Cl)cc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is IJWCOUWEFPARFU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+.
What are the key properties of (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 261.10 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 900851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).