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

C20H22Cl2O4 — CID 124564471

IUPAC(3S)-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-/m0/s1
InChIKeyWZCOPTUYCIAYCQ-IBGZPJMESA-N
MW397.30 g/mol
LogP5.56
Rot. Bonds10

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

(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 124564471) has the molecular formula C20H22Cl2O4 and a molecular weight of 397.30 g/mol. Its IUPAC name is (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID124564471
Molecular FormulaC20H22Cl2O4
Molecular Weight397.30 g/mol
Exact Mass396.09
IUPAC Name(3S)-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-/m0/s1
InChIKeyWZCOPTUYCIAYCQ-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid (CID 124564471) is (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3S)-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 (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is WZCOPTUYCIAYCQ-IBGZPJMESA-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-/m0/s1.
What are the key properties of (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid?
(3S)-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 (3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 124564471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).