3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid

C26H26ClNO3 — CID 23121218

IUPAC3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
SMILESO=C(O)CCNC/C=C/c1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C26H26ClNO3/c27-25-19-24(13-12-23(25)7-4-16-28-17-14-26(29)30)31-18-15-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-13,19,28H,14-18H2,(H,29,30)/b7-4+
InChIKeyCJCOTXSTXHCQCX-QPJJXVBHSA-N
MW435.95 g/mol
LogP5.71
Rot. Bonds11

About 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid

3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid (PubChem CID 23121218) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
PubChem CID23121218
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
SMILESO=C(O)CCNC/C=C/c1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C26H26ClNO3/c27-25-19-24(13-12-23(25)7-4-16-28-17-14-26(29)30)31-18-15-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-13,19,28H,14-18H2,(H,29,30)/b7-4+
InChIKeyCJCOTXSTXHCQCX-QPJJXVBHSA-N
XLogP5.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.71
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-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853331
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-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
CID 66852913
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid (CID 23121218) is 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid is O=C(O)CCNC/C=C/c1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid?
The InChIKey is CJCOTXSTXHCQCX-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H26ClNO3/c27-25-19-24(13-12-23(25)7-4-16-28-17-14-26(29)30)31-18-15-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-13,19,28H,14-18H2,(H,29,30)/b7-4+.
What are the key properties of 3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid?
3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid has a molecular weight of 435.95 g/mol, XLogP of 5.71, 11 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-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid is sourced from PubChem (CID 23121218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).