(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid

C23H24ClNO4 — CID 22148086

IUPAC(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCC1)N/C(=C/c1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C23H24ClNO4/c24-19-7-3-4-8-21(19)29-18-12-9-17(10-13-18)15-20(23(27)28)25-22(26)14-11-16-5-1-2-6-16/h3-4,7-10,12-13,15-16H,1-2,5-6,11,14H2,(H,25,26)(H,27,28)/b20-15+
InChIKeyHTQWJNKUTFTGHB-HMMYKYKNSA-N
MW413.90 g/mol
LogP5.64
Rot. Bonds8

About (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid

(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (PubChem CID 22148086) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
PubChem CID22148086
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCC1)N/C(=C/c1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C23H24ClNO4/c24-19-7-3-4-8-21(19)29-18-12-9-17(10-13-18)15-20(23(27)28)25-22(26)14-11-16-5-1-2-6-16/h3-4,7-10,12-13,15-16H,1-2,5-6,11,14H2,(H,25,26)(H,27,28)/b20-15+
InChIKeyHTQWJNKUTFTGHB-HMMYKYKNSA-N
XLogP5.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid
CID 58631734
(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 22148671
(Z)-3-[4-(4-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 58631811
(Z)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 58631606
(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 22148332
3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 76823924
(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate
CID 58586036
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
CID 22148260
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
CID 58631687
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid
CID 22148604
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (CID 22148086) is (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is O=C(CCC1CCCC1)N/C(=C/c1ccc(Oc2ccccc2Cl)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The InChIKey is HTQWJNKUTFTGHB-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H24ClNO4/c24-19-7-3-4-8-21(19)29-18-12-9-17(10-13-18)15-20(23(27)28)25-22(26)14-11-16-5-1-2-6-16/h3-4,7-10,12-13,15-16H,1-2,5-6,11,14H2,(H,25,26)(H,27,28)/b20-15+.
What are the key properties of (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid has a molecular weight of 413.90 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is sourced from PubChem (CID 22148086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).