(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C23H25ClN2O4 — CID 24613482

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC
InChIInChI=1S/C23H25ClN2O4/c1-4-30-23-18(24)13-16(14-20(23)29-3)7-10-21(27)25-17-8-9-19(15(2)12-17)26-11-5-6-22(26)28/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,27)/b10-7+
InChIKeyIELBMIACXLJEQJ-JXMROGBWSA-N
MW428.92 g/mol
LogP4.83
Rot. Bonds7

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 24613482) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID24613482
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC
InChIInChI=1S/C23H25ClN2O4/c1-4-30-23-18(24)13-16(14-20(23)29-3)7-10-21(27)25-17-8-9-19(15(2)12-17)26-11-5-6-22(26)28/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,27)/b10-7+
InChIKeyIELBMIACXLJEQJ-JXMROGBWSA-N
XLogP4.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748279
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(E)-3-(3-chlorophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55675011
(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17450171
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26955538
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683995
3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55554073
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55674794
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526930

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 24613482) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is IELBMIACXLJEQJ-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-4-30-23-18(24)13-16(14-20(23)29-3)7-10-21(27)25-17-8-9-19(15(2)12-17)26-11-5-6-22(26)28/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,27)/b10-7+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 428.92 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24613482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).