3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid

C16H12Cl2O3 — CID 77076847

IUPAC3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Cl)cc1Oc1cccc(Cl)c1C=CC(=O)O
InChIInChI=1S/C16H12Cl2O3/c1-10-5-6-11(17)9-15(10)21-14-4-2-3-13(18)12(14)7-8-16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyLPMVKQDHYYMNGH-UHFFFAOYSA-N
MW323.18 g/mol
LogP5.19
Rot. Bonds4

About 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid

3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 77076847) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
PubChem CID77076847
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Cl)cc1Oc1cccc(Cl)c1C=CC(=O)O
InChIInChI=1S/C16H12Cl2O3/c1-10-5-6-11(17)9-15(10)21-14-4-2-3-13(18)12(14)7-8-16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyLPMVKQDHYYMNGH-UHFFFAOYSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.18
LogP ≤ 55.19
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-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407683
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
2-chloro-6-(2,5-dimethylphenoxy)benzoic acid
CID 29037319
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid (CID 77076847) is 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid is Cc1ccc(Cl)cc1Oc1cccc(Cl)c1C=CC(=O)O.
What is the InChIKey of 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is LPMVKQDHYYMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-10-5-6-11(17)9-15(10)21-14-4-2-3-13(18)12(14)7-8-16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid?
3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 323.18 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77076847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).