2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid

C14H12Cl2N2O2 — CID 103055132

IUPAC2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)Cc1cnc(Cl)cn1
InChIInChI=1S/C14H12Cl2N2O2/c15-11-3-1-2-9(5-11)4-10(14(19)20)6-12-7-18-13(16)8-17-12/h1-3,5,7-8,10H,4,6H2,(H,19,20)
InChIKeyIWLTZFQAOXFEAH-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.27
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid

2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid (PubChem CID 103055132) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid
PubChem CID103055132
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)Cc1cnc(Cl)cn1
InChIInChI=1S/C14H12Cl2N2O2/c15-11-3-1-2-9(5-11)4-10(14(19)20)6-12-7-18-13(16)8-17-12/h1-3,5,7-8,10H,4,6H2,(H,19,20)
InChIKeyIWLTZFQAOXFEAH-UHFFFAOYSA-N
XLogP3.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 103055126
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60793081
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid
CID 114495142
3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid (CID 103055132) is 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid is O=C(O)C(Cc1cccc(Cl)c1)Cc1cnc(Cl)cn1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid?
The InChIKey is IWLTZFQAOXFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c15-11-3-1-2-9(5-11)4-10(14(19)20)6-12-7-18-13(16)8-17-12/h1-3,5,7-8,10H,4,6H2,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid?
2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid has a molecular weight of 311.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid is sourced from PubChem (CID 103055132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).