3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate

C22H22Cl2O6 — CID 161018051

IUPAC3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
SMILESCCOC(=O)c1ccc(OC2CC2)c(Cl)c1.O=C(O)c1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C12H13ClO3.C10H9ClO3/c1-2-15-12(14)8-3-6-11(10(13)7-8)16-9-4-5-9;11-8-5-6(10(12)13)1-4-9(8)14-7-2-3-7/h3,6-7,9H,2,4-5H2,1H3;1,4-5,7H,2-3H2,(H,12,13)
InChIKeyTXZGSHWBCJNADQ-UHFFFAOYSA-N
MW453.32 g/mol
LogP5.64
Rot. Bonds7

About 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate

3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate (PubChem CID 161018051) has the molecular formula C22H22Cl2O6 and a molecular weight of 453.32 g/mol. Its IUPAC name is 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate.

Molecular Properties

Compound Name3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
PubChem CID161018051
Molecular FormulaC22H22Cl2O6
Molecular Weight453.32 g/mol
Exact Mass452.08
IUPAC Name3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
SMILESCCOC(=O)c1ccc(OC2CC2)c(Cl)c1.O=C(O)c1ccc(OC2CC2)c(Cl)c1
InChIInChI=1S/C12H13ClO3.C10H9ClO3/c1-2-15-12(14)8-3-6-11(10(13)7-8)16-9-4-5-9;11-8-5-6(10(12)13)1-4-9(8)14-7-2-3-7/h3,6-7,9H,2,4-5H2,1H3;1,4-5,7H,2-3H2,(H,12,13)
InChIKeyTXZGSHWBCJNADQ-UHFFFAOYSA-N
XLogP5.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate
CID 114341717
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 63514188
4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
CID 144796211
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-(3-methylcyclohexyl)oxybenzoate
CID 61305813
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
3-amino-1-(3-chloro-4-cyclopentyloxyphenyl)propan-1-one
CID 117423149
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate?
The IUPAC name of 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate (CID 161018051) is 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate.
What is the SMILES notation for 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate?
The canonical SMILES for 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate is CCOC(=O)c1ccc(OC2CC2)c(Cl)c1.O=C(O)c1ccc(OC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate?
The InChIKey is TXZGSHWBCJNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3.C10H9ClO3/c1-2-15-12(14)8-3-6-11(10(13)7-8)16-9-4-5-9;11-8-5-6(10(12)13)1-4-9(8)14-7-2-3-7/h3,6-7,9H,2,4-5H2,1H3;1,4-5,7H,2-3H2,(H,12,13).
What are the key properties of 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate?
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate has a molecular weight of 453.32 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate is sourced from PubChem (CID 161018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).