3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride

C24H31Cl2NO3 — CID 66853227

IUPAC3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride
SMILESCCCCCc1ccc(COc2ccc(/C=C/CNCCC(=O)O)c(Cl)c2)cc1.Cl
InChIInChI=1S/C24H30ClNO3.ClH/c1-2-3-4-6-19-8-10-20(11-9-19)18-29-22-13-12-21(23(25)17-22)7-5-15-26-16-14-24(27)28;/h5,7-13,17,26H,2-4,6,14-16,18H2,1H3,(H,27,28);1H/b7-5+;
InChIKeyAMGCNOGJIKAJFR-GZOLSCHFSA-N
MW452.42 g/mol
LogP6.15
Rot. Bonds13

About 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride

3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride (PubChem CID 66853227) has the molecular formula C24H31Cl2NO3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride
PubChem CID66853227
Molecular FormulaC24H31Cl2NO3
Molecular Weight452.42 g/mol
Exact Mass451.17
IUPAC Name3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride
SMILESCCCCCc1ccc(COc2ccc(/C=C/CNCCC(=O)O)c(Cl)c2)cc1.Cl
InChIInChI=1S/C24H30ClNO3.ClH/c1-2-3-4-6-19-8-10-20(11-9-19)18-29-22-13-12-21(23(25)17-22)7-5-15-26-16-14-24(27)28;/h5,7-13,17,26H,2-4,6,14-16,18H2,1H3,(H,27,28);1H/b7-5+;
InChIKeyAMGCNOGJIKAJFR-GZOLSCHFSA-N
XLogP6.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853387
3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853331
3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853036
3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
CID 66852913
3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
CID 23121218
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
CID 59265322
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
CID 22991613
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride (CID 66853227) is 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride is CCCCCc1ccc(COc2ccc(/C=C/CNCCC(=O)O)c(Cl)c2)cc1.Cl.
What is the InChIKey of 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride?
The InChIKey is AMGCNOGJIKAJFR-GZOLSCHFSA-N. The full InChI is InChI=1S/C24H30ClNO3.ClH/c1-2-3-4-6-19-8-10-20(11-9-19)18-29-22-13-12-21(23(25)17-22)7-5-15-26-16-14-24(27)28;/h5,7-13,17,26H,2-4,6,14-16,18H2,1H3,(H,27,28);1H/b7-5+;.
What are the key properties of 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride?
3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride has a molecular weight of 452.42 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 66853227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).