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

C25H25Cl2NO3 — CID 66853036

IUPAC3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNCC=Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H24ClNO3.ClH/c26-24-17-23(13-12-22(24)7-4-15-27-16-14-25(28)29)30-18-19-8-10-21(11-9-19)20-5-2-1-3-6-20;/h1-13,17,27H,14-16,18H2,(H,28,29);1H
InChIKeyFBCISCCJJFHDOI-UHFFFAOYSA-N
MW458.39 g/mol
LogP6.09
Rot. Bonds10

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

3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride (PubChem CID 66853036) has the molecular formula C25H25Cl2NO3 and a molecular weight of 458.39 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
PubChem CID66853036
Molecular FormulaC25H25Cl2NO3
Molecular Weight458.39 g/mol
Exact Mass457.12
IUPAC Name3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNCC=Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H24ClNO3.ClH/c26-24-17-23(13-12-22(24)7-4-15-27-16-14-25(28)29)30-18-19-8-10-21(11-9-19)20-5-2-1-3-6-20;/h1-13,17,27H,14-16,18H2,(H,28,29);1H
InChIKeyFBCISCCJJFHDOI-UHFFFAOYSA-N
XLogP6.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 56.09
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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Related Compounds

3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
CID 23121218
3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853387
3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride
CID 66853227
3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853331
3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
CID 66852913
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
CID 170493893
(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
CID 146540368
3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 58020867
2-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516199

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride (CID 66853036) is 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride is Cl.O=C(O)CCNCC=Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The InChIKey is FBCISCCJJFHDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3.ClH/c26-24-17-23(13-12-22(24)7-4-15-27-16-14-25(28)29)30-18-19-8-10-21(11-9-19)20-5-2-1-3-6-20;/h1-13,17,27H,14-16,18H2,(H,28,29);1H.
What are the key properties of 3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride has a molecular weight of 458.39 g/mol, XLogP of 6.09, 10 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-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 66853036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).