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

C24H26ClNO4 — CID 22148671

IUPAC(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESCc1cc(/C=C(/NC(=O)CCC2CCCC2)C(=O)O)ccc1Oc1ccccc1Cl
InChIInChI=1S/C24H26ClNO4/c1-16-14-18(10-12-21(16)30-22-9-5-4-8-19(22)25)15-20(24(28)29)26-23(27)13-11-17-6-2-3-7-17/h4-5,8-10,12,14-15,17H,2-3,6-7,11,13H2,1H3,(H,26,27)(H,28,29)/b20-15+
InChIKeyZZRXLJIAYHKKMK-HMMYKYKNSA-N
MW427.93 g/mol
LogP5.95
Rot. Bonds8

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

(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (PubChem CID 22148671) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
PubChem CID22148671
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESCc1cc(/C=C(/NC(=O)CCC2CCCC2)C(=O)O)ccc1Oc1ccccc1Cl
InChIInChI=1S/C24H26ClNO4/c1-16-14-18(10-12-21(16)30-22-9-5-4-8-19(22)25)15-20(24(28)29)26-23(27)13-11-17-6-2-3-7-17/h4-5,8-10,12,14-15,17H,2-3,6-7,11,13H2,1H3,(H,26,27)(H,28,29)/b20-15+
InChIKeyZZRXLJIAYHKKMK-HMMYKYKNSA-N
XLogP5.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.95
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

(E)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 22148086
(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid
CID 58631734
3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 76823924
(Z)-3-[4-(4-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 58631811
(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 22148332
(Z)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 58631606
3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid
CID 67302297
methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 74063740
3-cyclopentyl-N-(2-methylphenyl)sulfonylpropanamide
CID 47108856
3-cyclohexyl-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4934778
(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate
CID 58586036
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
CID 58631687

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (CID 22148671) is (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is Cc1cc(/C=C(/NC(=O)CCC2CCCC2)C(=O)O)ccc1Oc1ccccc1Cl.
What is the InChIKey of (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The InChIKey is ZZRXLJIAYHKKMK-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-16-14-18(10-12-21(16)30-22-9-5-4-8-19(22)25)15-20(24(28)29)26-23(27)13-11-17-6-2-3-7-17/h4-5,8-10,12,14-15,17H,2-3,6-7,11,13H2,1H3,(H,26,27)(H,28,29)/b20-15+.
What are the key properties of (E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid has a molecular weight of 427.93 g/mol, XLogP of 5.95, 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)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is sourced from PubChem (CID 22148671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).