(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide

C23H23ClN2O4 — CID 55836151

IUPAC(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)/C=C/c2cc(Cl)c(OCCC)c(OC)c2)c1
InChIInChI=1S/C23H23ClN2O4/c1-4-11-30-23-19(24)13-17(14-20(23)29-3)9-10-21(27)25-15-22(28)26-18-8-6-7-16(5-2)12-18/h2,6-10,12-14H,4,11,15H2,1,3H3,(H,25,27)(H,26,28)/b10-9+
InChIKeyOAHALJVCTVUHNW-MDZDMXLPSA-N
MW426.90 g/mol
LogP3.89
Rot. Bonds9

About (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 55836151) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID55836151
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)/C=C/c2cc(Cl)c(OCCC)c(OC)c2)c1
InChIInChI=1S/C23H23ClN2O4/c1-4-11-30-23-19(24)13-17(14-20(23)29-3)9-10-21(27)25-15-22(28)26-18-8-6-7-16(5-2)12-18/h2,6-10,12-14H,4,11,15H2,1,3H3,(H,25,27)(H,26,28)/b10-9+
InChIKeyOAHALJVCTVUHNW-MDZDMXLPSA-N
XLogP3.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]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-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
CID 55706399
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526569
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26712822
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26619838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide (CID 55836151) is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide is C#Cc1cccc(NC(=O)CNC(=O)/C=C/c2cc(Cl)c(OCCC)c(OC)c2)c1.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is OAHALJVCTVUHNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-4-11-30-23-19(24)13-17(14-20(23)29-3)9-10-21(27)25-15-22(28)26-18-8-6-7-16(5-2)12-18/h2,6-10,12-14H,4,11,15H2,1,3H3,(H,25,27)(H,26,28)/b10-9+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 426.90 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 55836151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).