(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid

C10H8Cl2O3 — CID 171009257

IUPAC(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Cl)c(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C10H8Cl2O3/c1-15-8-4-3-7(11)10(12)6(8)2-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-2+
InChIKeyWXMGZWNRVPOGHR-GORDUTHDSA-N
MW247.08 g/mol
LogP3.10
Rot. Bonds3

About (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid

(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid (PubChem CID 171009257) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
PubChem CID171009257
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Cl)c(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C10H8Cl2O3/c1-15-8-4-3-7(11)10(12)6(8)2-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-2+
InChIKeyWXMGZWNRVPOGHR-GORDUTHDSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.10
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

(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(E)-3-(3-bromo-6-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171004713
3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988174
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid
CID 82499377
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82551153

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid (CID 171009257) is (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid is COc1ccc(Cl)c(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid?
The InChIKey is WXMGZWNRVPOGHR-GORDUTHDSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-15-8-4-3-7(11)10(12)6(8)2-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-2+.
What are the key properties of (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid has a molecular weight of 247.08 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 171009257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).