3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride

C22H27Cl2NO3 — CID 66853387

IUPAC3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
SMILESCCCc1ccc(COc2ccc(C=CCNCCC(=O)O)c(Cl)c2)cc1.Cl
InChIInChI=1S/C22H26ClNO3.ClH/c1-2-4-17-6-8-18(9-7-17)16-27-20-11-10-19(21(23)15-20)5-3-13-24-14-12-22(25)26;/h3,5-11,15,24H,2,4,12-14,16H2,1H3,(H,25,26);1H
InChIKeyRSPOVKCJWATQBV-UHFFFAOYSA-N
MW424.37 g/mol
LogP5.37
Rot. Bonds11

About 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride

3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride (PubChem CID 66853387) has the molecular formula C22H27Cl2NO3 and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
PubChem CID66853387
Molecular FormulaC22H27Cl2NO3
Molecular Weight424.37 g/mol
Exact Mass423.14
IUPAC Name3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
SMILESCCCc1ccc(COc2ccc(C=CCNCCC(=O)O)c(Cl)c2)cc1.Cl
InChIInChI=1S/C22H26ClNO3.ClH/c1-2-4-17-6-8-18(9-7-17)16-27-20-11-10-19(21(23)15-20)5-3-13-24-14-12-22(25)26;/h3,5-11,15,24H,2,4,12-14,16H2,1H3,(H,25,26);1H
InChIKeyRSPOVKCJWATQBV-UHFFFAOYSA-N
XLogP5.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride (CID 66853387) is 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride is CCCc1ccc(COc2ccc(C=CCNCCC(=O)O)c(Cl)c2)cc1.Cl.
What is the InChIKey of 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The InChIKey is RSPOVKCJWATQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3.ClH/c1-2-4-17-6-8-18(9-7-17)16-27-20-11-10-19(21(23)15-20)5-3-13-24-14-12-22(25)26;/h3,5-11,15,24H,2,4,12-14,16H2,1H3,(H,25,26);1H.
What are the key properties of 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride has a molecular weight of 424.37 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 66853387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).