3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid

C25H30ClNO3 — CID 66852913

IUPAC3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
SMILESO=C(O)CCNCC=Cc1ccc(OCc2ccc(C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C25H30ClNO3/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/h4,7-13,17,20,27H,1-3,5-6,14-16,18H2,(H,28,29)
InChIKeyOSXQMYCTDVKYOB-UHFFFAOYSA-N
MW427.97 g/mol
LogP6.04
Rot. Bonds10

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

3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid (PubChem CID 66852913) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
PubChem CID66852913
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
SMILESO=C(O)CCNCC=Cc1ccc(OCc2ccc(C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C25H30ClNO3/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/h4,7-13,17,20,27H,1-3,5-6,14-16,18H2,(H,28,29)
InChIKeyOSXQMYCTDVKYOB-UHFFFAOYSA-N
XLogP6.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 56.04
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-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853036
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-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
CID 23121218
3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853331
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
CID 58782300
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157
2-(4-cyclopentylphenoxy)acetic acid
CID 23274257
2-(4-cycloheptylphenyl)acetic acid
CID 21484425

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid (CID 66852913) is 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid is O=C(O)CCNCC=Cc1ccc(OCc2ccc(C3CCCCC3)cc2)cc1Cl.
What is the InChIKey of 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid?
The InChIKey is OSXQMYCTDVKYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3/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/h4,7-13,17,20,27H,1-3,5-6,14-16,18H2,(H,28,29).
What are the key properties of 3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid?
3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid has a molecular weight of 427.97 g/mol, XLogP of 6.04, 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-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid is sourced from PubChem (CID 66852913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).