3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid

C20H22Cl2O4 — CID 87252649

IUPAC3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid
SMILESCCCOC(CC(=O)O)c1ccc(Oc2cc(C)c(Cl)c(C)c2Cl)cc1
InChIInChI=1S/C20H22Cl2O4/c1-4-9-25-16(11-18(23)24)14-5-7-15(8-6-14)26-17-10-12(2)19(21)13(3)20(17)22/h5-8,10,16H,4,9,11H2,1-3H3,(H,23,24)
InChIKeyBUCFGCUACKDIQZ-UHFFFAOYSA-N
MW397.30 g/mol
LogP6.34
Rot. Bonds8

About 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid

3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid (PubChem CID 87252649) has the molecular formula C20H22Cl2O4 and a molecular weight of 397.30 g/mol. Its IUPAC name is 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid
PubChem CID87252649
Molecular FormulaC20H22Cl2O4
Molecular Weight397.30 g/mol
Exact Mass396.09
IUPAC Name3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid
SMILESCCCOC(CC(=O)O)c1ccc(Oc2cc(C)c(Cl)c(C)c2Cl)cc1
InChIInChI=1S/C20H22Cl2O4/c1-4-9-25-16(11-18(23)24)14-5-7-15(8-6-14)26-17-10-12(2)19(21)13(3)20(17)22/h5-8,10,16H,4,9,11H2,1-3H3,(H,23,24)
InChIKeyBUCFGCUACKDIQZ-UHFFFAOYSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
(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
ethyl 3-[4-(3,5-dichlorophenoxy)phenyl]-3-ethoxypropanoate
CID 67058217
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058088
(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
CID 83958664
(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185442

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid?
The IUPAC name of 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid (CID 87252649) is 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid.
What is the SMILES notation for 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid?
The canonical SMILES for 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid is CCCOC(CC(=O)O)c1ccc(Oc2cc(C)c(Cl)c(C)c2Cl)cc1.
What is the InChIKey of 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid?
The InChIKey is BUCFGCUACKDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O4/c1-4-9-25-16(11-18(23)24)14-5-7-15(8-6-14)26-17-10-12(2)19(21)13(3)20(17)22/h5-8,10,16H,4,9,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid?
3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid has a molecular weight of 397.30 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid is sourced from PubChem (CID 87252649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).