(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid

C22H23ClN2O4 — CID 22148332

IUPAC(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCC1)N/C(=C/c1ccc(Oc2ncccc2Cl)cc1)C(=O)O
InChIInChI=1S/C22H23ClN2O4/c23-18-6-3-13-24-21(18)29-17-10-7-16(8-11-17)14-19(22(27)28)25-20(26)12-9-15-4-1-2-5-15/h3,6-8,10-11,13-15H,1-2,4-5,9,12H2,(H,25,26)(H,27,28)/b19-14+
InChIKeyHLIXLCZJCAFAKA-XMHGGMMESA-N
MW414.89 g/mol
LogP5.04
Rot. Bonds8

About (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid

(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (PubChem CID 22148332) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
PubChem CID22148332
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCC1)N/C(=C/c1ccc(Oc2ncccc2Cl)cc1)C(=O)O
InChIInChI=1S/C22H23ClN2O4/c23-18-6-3-13-24-21(18)29-17-10-7-16(8-11-17)14-19(22(27)28)25-20(26)12-9-15-4-1-2-5-15/h3,6-8,10-11,13-15H,1-2,4-5,9,12H2,(H,25,26)(H,27,28)/b19-14+
InChIKeyHLIXLCZJCAFAKA-XMHGGMMESA-N
XLogP5.04
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 58631606
(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
(Z)-3-[4-(4-chlorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 58631811
(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 22148671
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
methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 74063740
2-[4-[(3-chloro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 11323843
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
3-cyclohexyl-1-(2-methoxy-3-pyridinyl)propan-1-one
CID 114192802

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (CID 22148332) is (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is O=C(CCC1CCCC1)N/C(=C/c1ccc(Oc2ncccc2Cl)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The InChIKey is HLIXLCZJCAFAKA-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-18-6-3-13-24-21(18)29-17-10-7-16(8-11-17)14-19(22(27)28)25-20(26)12-9-15-4-1-2-5-15/h3,6-8,10-11,13-15H,1-2,4-5,9,12H2,(H,25,26)(H,27,28)/b19-14+.
What are the key properties of (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
(E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid has a molecular weight of 414.89 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is sourced from PubChem (CID 22148332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).