(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid

C15H12Cl2O3 — CID 145185611

IUPAC(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
SMILESO=C(O)C[C@H](Oc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2O3/c16-12-7-6-10(8-13(12)17)14(9-15(18)19)20-11-4-2-1-3-5-11/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyZXWLHQWPOJOMET-AWEZNQCLSA-N
MW311.16 g/mol
LogP4.59
Rot. Bonds5

About (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid

(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid (PubChem CID 145185611) has the molecular formula C15H12Cl2O3 and a molecular weight of 311.16 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
PubChem CID145185611
Molecular FormulaC15H12Cl2O3
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
SMILESO=C(O)C[C@H](Oc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2O3/c16-12-7-6-10(8-13(12)17)14(9-15(18)19)20-11-4-2-1-3-5-11/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyZXWLHQWPOJOMET-AWEZNQCLSA-N
XLogP4.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid
CID 122508296
2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 134280822
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(2-bromophenyl)-3-(3,4-dichlorophenyl)propanoic acid
CID 22218648
(3R)-3-(3,4-dichlorophenyl)-3-formamidopropanoic acid
CID 78961882
3-chloro-3-phenoxypropanoic acid
CID 91230963
phenyl N-[1-(3,4-dichlorophenyl)ethyl]carbamate
CID 60629562
1-(3,4-dichlorophenyl)-3-(methylamino)-1-phenoxypropan-2-ol
CID 23458426
2-methylidene-4-phenoxy-4-phenylbutanoic acid
CID 126685900
(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 29416776
(3R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820615
2-[1-(3,4-dichlorophenyl)-2,2,2-trifluoroethoxy]acetic acid
CID 102548296

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid (CID 145185611) is (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid is O=C(O)C[C@H](Oc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid?
The InChIKey is ZXWLHQWPOJOMET-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12Cl2O3/c16-12-7-6-10(8-13(12)17)14(9-15(18)19)20-11-4-2-1-3-5-11/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid?
(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid has a molecular weight of 311.16 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid is sourced from PubChem (CID 145185611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).