(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid

C20H22Cl2O4 — CID 124564472

IUPAC(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@H](CC(=O)O)c1ccc(OCCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H22Cl2O4/c1-2-25-19(13-20(23)24)15-6-8-16(9-7-15)26-11-3-4-14-5-10-17(21)18(22)12-14/h5-10,12,19H,2-4,11,13H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyWZCOPTUYCIAYCQ-LJQANCHMSA-N
MW397.30 g/mol
LogP5.56
Rot. Bonds10

About (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid

(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 124564472) has the molecular formula C20H22Cl2O4 and a molecular weight of 397.30 g/mol. Its IUPAC name is (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID124564472
Molecular FormulaC20H22Cl2O4
Molecular Weight397.30 g/mol
Exact Mass396.09
IUPAC Name(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@H](CC(=O)O)c1ccc(OCCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H22Cl2O4/c1-2-25-19(13-20(23)24)15-6-8-16(9-7-15)26-11-3-4-14-5-10-17(21)18(22)12-14/h5-10,12,19H,2-4,11,13H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyWZCOPTUYCIAYCQ-LJQANCHMSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471
(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid
CID 68882740
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185442
(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564505
3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 68883339
3-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 69393019
3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid
CID 122508296
3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058088
3-ethoxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 68884758
(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
CID 105133325

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid (CID 124564472) is (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid is CCO[C@H](CC(=O)O)c1ccc(OCCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is WZCOPTUYCIAYCQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22Cl2O4/c1-2-25-19(13-20(23)24)15-6-8-16(9-7-15)26-11-3-4-14-5-10-17(21)18(22)12-14/h5-10,12,19H,2-4,11,13H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 397.30 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 124564472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).