3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid

C16H14Cl2O4 — CID 16768705

IUPAC3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid
SMILESCCOc1c(OC)cc(C(=O)O)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2O4/c1-3-22-15-11(9-4-5-12(17)13(18)7-9)6-10(16(19)20)8-14(15)21-2/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyGPNXAHNZGFLMRW-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.77
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid

3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid (PubChem CID 16768705) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid
PubChem CID16768705
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid
SMILESCCOc1c(OC)cc(C(=O)O)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2O4/c1-3-22-15-11(9-4-5-12(17)13(18)7-9)6-10(16(19)20)8-14(15)21-2/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyGPNXAHNZGFLMRW-UHFFFAOYSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dichlorophenyl)-3,5-dimethoxybenzoic acid
CID 16768707
4-ethoxy-3-methoxy-5-(2-methoxypyrimidin-5-yl)benzoic acid
CID 167904888
3-methoxy-5-(2-methyl-4-pyridinyl)-4-propoxybenzoic acid
CID 167895239
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
3-(2-chloro-4-ethoxyphenyl)-5-methoxybenzoic acid
CID 53228156
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid (CID 16768705) is 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid is CCOc1c(OC)cc(C(=O)O)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid?
The InChIKey is GPNXAHNZGFLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-3-22-15-11(9-4-5-12(17)13(18)7-9)6-10(16(19)20)8-14(15)21-2/h4-8H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid?
3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid has a molecular weight of 341.19 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid is sourced from PubChem (CID 16768705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).