3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C23H23ClN2O4 — CID 91196490

IUPAC3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(C=Cc1ccc(C=CC(=O)c2ccc(CCl)cc2)cn1)NOC1CCCCO1
InChIInChI=1S/C23H23ClN2O4/c24-15-17-4-8-19(9-5-17)21(27)12-7-18-6-10-20(25-16-18)11-13-22(28)26-30-23-3-1-2-14-29-23/h4-13,16,23H,1-3,14-15H2,(H,26,28)
InChIKeyOIHIJKKUUAFBDI-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.30
Rot. Bonds8

About 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 91196490) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID91196490
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(C=Cc1ccc(C=CC(=O)c2ccc(CCl)cc2)cn1)NOC1CCCCO1
InChIInChI=1S/C23H23ClN2O4/c24-15-17-4-8-19(9-5-17)21(27)12-7-18-6-10-20(25-16-18)11-13-22(28)26-30-23-3-1-2-14-29-23/h4-13,16,23H,1-3,14-15H2,(H,26,28)
InChIKeyOIHIJKKUUAFBDI-UHFFFAOYSA-N
XLogP4.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86641368
(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740802
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902731
3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91402154
(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
(E)-N-(oxan-2-yloxy)-3-[4-(4-piperidin-1-ylphenyl)phenyl]prop-2-enamide
CID 155274922
N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
CID 59242176
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 90929428
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 140500643
N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
CID 90802050
(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636579

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 91196490) is 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(C=Cc1ccc(C=CC(=O)c2ccc(CCl)cc2)cn1)NOC1CCCCO1.
What is the InChIKey of 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OIHIJKKUUAFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c24-15-17-4-8-19(9-5-17)21(27)12-7-18-6-10-20(25-16-18)11-13-22(28)26-30-23-3-1-2-14-29-23/h4-13,16,23H,1-3,14-15H2,(H,26,28).
What are the key properties of 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 426.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 91196490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).