(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride

C18H19Cl2NO2 — CID 66724785

IUPAC(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride
SMILESC[C@H](CC(=O)O)Nc1ccc(Cl)cc1C=Cc1ccccc1.Cl
InChIInChI=1S/C18H18ClNO2.ClH/c1-13(11-18(21)22)20-17-10-9-16(19)12-15(17)8-7-14-5-3-2-4-6-14;/h2-10,12-13,20H,11H2,1H3,(H,21,22);1H/t13-;/m1./s1
InChIKeyXJUYODBBJVPDML-BTQNPOSSSA-N
MW352.26 g/mol
LogP5.21
Rot. Bonds6

About (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride

(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride (PubChem CID 66724785) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride
PubChem CID66724785
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride
SMILESC[C@H](CC(=O)O)Nc1ccc(Cl)cc1C=Cc1ccccc1.Cl
InChIInChI=1S/C18H18ClNO2.ClH/c1-13(11-18(21)22)20-17-10-9-16(19)12-15(17)8-7-14-5-3-2-4-6-14;/h2-10,12-13,20H,11H2,1H3,(H,21,22);1H/t13-;/m1./s1
InChIKeyXJUYODBBJVPDML-BTQNPOSSSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid
CID 90963604
(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one
CID 135072365
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
4-chloro-2-[(E)-2-phenylethenyl]benzamide
CID 10106537
(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid
CID 66725058
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
3-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726951
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
3-(2-propan-2-yloxyanilino)butanoic acid
CID 112510100
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride?
The IUPAC name of (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride (CID 66724785) is (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride.
What is the SMILES notation for (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride?
The canonical SMILES for (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride is C[C@H](CC(=O)O)Nc1ccc(Cl)cc1C=Cc1ccccc1.Cl.
What is the InChIKey of (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride?
The InChIKey is XJUYODBBJVPDML-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H18ClNO2.ClH/c1-13(11-18(21)22)20-17-10-9-16(19)12-15(17)8-7-14-5-3-2-4-6-14;/h2-10,12-13,20H,11H2,1H3,(H,21,22);1H/t13-;/m1./s1.
What are the key properties of (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride?
(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride has a molecular weight of 352.26 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride is sourced from PubChem (CID 66724785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).