3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid

C16H14Cl2O4 — CID 122508296

IUPAC3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(OC(CC(=O)O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H14Cl2O4/c1-21-11-3-5-12(6-4-11)22-15(9-16(19)20)10-2-7-13(17)14(18)8-10/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyJFHBINJJONSKLX-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.60
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid

3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid (PubChem CID 122508296) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid
PubChem CID122508296
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(OC(CC(=O)O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H14Cl2O4/c1-21-11-3-5-12(6-4-11)22-15(9-16(19)20)10-2-7-13(17)14(18)8-10/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyJFHBINJJONSKLX-UHFFFAOYSA-N
XLogP4.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
CID 145185611
2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 134280822
3-(3,4-dichlorophenyl)-5-hydroxy-N-(4-methoxyphenyl)-N-methylpentanamide
CID 19029316
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 132592182
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877550
3-amino-2-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65190367
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564472

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid (CID 122508296) is 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid is COc1ccc(OC(CC(=O)O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid?
The InChIKey is JFHBINJJONSKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-21-11-3-5-12(6-4-11)22-15(9-16(19)20)10-2-7-13(17)14(18)8-10/h2-8,15H,9H2,1H3,(H,19,20).
What are the key properties of 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid?
3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid has a molecular weight of 341.19 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 122508296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).