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

C18H18Cl2O4 — CID 45107282

IUPAC(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H18Cl2O4/c1-2-23-17(10-18(21)22)13-4-6-14(7-5-13)24-11-12-3-8-15(19)16(20)9-12/h3-9,17H,2,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyPMWAAQCQJWJKES-KRWDZBQOSA-N
MW369.24 g/mol
LogP5.12
Rot. Bonds8

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

(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 45107282) has the molecular formula C18H18Cl2O4 and a molecular weight of 369.24 g/mol. Its IUPAC name is (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID45107282
Molecular FormulaC18H18Cl2O4
Molecular Weight369.24 g/mol
Exact Mass368.06
IUPAC Name(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H18Cl2O4/c1-2-23-17(10-18(21)22)13-4-6-14(7-5-13)24-11-12-3-8-15(19)16(20)9-12/h3-9,17H,2,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyPMWAAQCQJWJKES-KRWDZBQOSA-N
XLogP5.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.24
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dichloro-phenyl)-5-hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10412464
3-[4-[(3,4-Dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 45107281
(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
CID 45107311
7-[(3,4-Dichlorophenyl)methoxy]-2-oxochromene-3-carboxylic acid
CID 56642786
3-[2-Chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 58172978
3-[4-[(3,4-Dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid
CID 58172984
3-[4-[(3,4-Dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid
CID 58172998
3-[4-[(3,4-Dichlorophenyl)methoxy]-2-fluorophenyl]-3-ethoxypropanoic acid
CID 58173002
(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058186
4-((3,4-Dichlorobenzyl)oxy)benzoic acid
CID 2764449
(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
CID 44285668
3-(3,4-Dichloro-phenyl)-5-hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-dihydro-furan-2-one
CID 44303033

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (CID 45107282) is (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is PMWAAQCQJWJKES-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18Cl2O4/c1-2-23-17(10-18(21)22)13-4-6-14(7-5-13)24-11-12-3-8-15(19)16(20)9-12/h3-9,17H,2,10-11H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 369.24 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 45107282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).