1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

C12H13ClO4 — CID 105424298

IUPAC1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C12H13ClO4/c1-16-9-5-7(8(13)6-10(9)17-2)12(3-4-12)11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyRDMZJUSHHJJTAT-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.47
Rot. Bonds4

About 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 105424298) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID105424298
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C12H13ClO4/c1-16-9-5-7(8(13)6-10(9)17-2)12(3-4-12)11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyRDMZJUSHHJJTAT-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117478084
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117495558
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-(7-chloro-3-methoxynaphthalen-2-yl)cyclopropane-1-carboxylic acid
CID 117443353
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 105424298) is 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1cc(Cl)c(C2(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is RDMZJUSHHJJTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-16-9-5-7(8(13)6-10(9)17-2)12(3-4-12)11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 105424298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).