(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid

C15H12ClIO3 — CID 100535737

IUPAC(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(I)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClIO3/c16-11-3-7-13(8-4-11)20-14(15(18)19)9-10-1-5-12(17)6-2-10/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyGIZRBLBRDJDDDH-AWEZNQCLSA-N
MW402.62 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid

(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid (PubChem CID 100535737) has the molecular formula C15H12ClIO3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
PubChem CID100535737
Molecular FormulaC15H12ClIO3
Molecular Weight402.62 g/mol
Exact Mass401.95
IUPAC Name(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(I)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClIO3/c16-11-3-7-13(8-4-11)20-14(15(18)19)9-10-1-5-12(17)6-2-10/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyGIZRBLBRDJDDDH-AWEZNQCLSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-3-(4-hydroxyphenyl)propanoic acid
CID 91594906
2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid
CID 57400967
(2R)-2-(3-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535710
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
2-(4-chlorophenoxy)-3-(4-propylphenyl)propanoic acid
CID 44589957
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid (CID 100535737) is (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(I)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid?
The InChIKey is GIZRBLBRDJDDDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12ClIO3/c16-11-3-7-13(8-4-11)20-14(15(18)19)9-10-1-5-12(17)6-2-10/h1-8,14H,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid?
(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid has a molecular weight of 402.62 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 100535737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).