(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid

C17H17ClN2O2 — CID 66725058

IUPAC(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid
SMILESC[C@H](CC(=O)O)Nc1ccc(Cl)c(C=Cc2ccccn2)c1
InChIInChI=1S/C17H17ClN2O2/c1-12(10-17(21)22)20-15-7-8-16(18)13(11-15)5-6-14-4-2-3-9-19-14/h2-9,11-12,20H,10H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyJYKFITATDZCXGF-GFCCVEGCSA-N
MW316.79 g/mol
LogP4.18
Rot. Bonds6

About (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid

(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid (PubChem CID 66725058) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid
PubChem CID66725058
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid
SMILESC[C@H](CC(=O)O)Nc1ccc(Cl)c(C=Cc2ccccn2)c1
InChIInChI=1S/C17H17ClN2O2/c1-12(10-17(21)22)20-15-7-8-16(18)13(11-15)5-6-14-4-2-3-9-19-14/h2-9,11-12,20H,10H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyJYKFITATDZCXGF-GFCCVEGCSA-N
XLogP4.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid?
The IUPAC name of (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid (CID 66725058) is (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid.
What is the SMILES notation for (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid?
The canonical SMILES for (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid is C[C@H](CC(=O)O)Nc1ccc(Cl)c(C=Cc2ccccn2)c1.
What is the InChIKey of (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid?
The InChIKey is JYKFITATDZCXGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-12(10-17(21)22)20-15-7-8-16(18)13(11-15)5-6-14-4-2-3-9-19-14/h2-9,11-12,20H,10H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid?
(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid has a molecular weight of 316.79 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid is sourced from PubChem (CID 66725058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).