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

C22H23ClN2O4 — CID 8748279

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C22H23ClN2O4/c1-3-29-22-18(23)13-15(14-19(22)28-2)6-11-20(26)24-16-7-9-17(10-8-16)25-12-4-5-21(25)27/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,26)/b11-6+
InChIKeyRCBUZIGBKRKQAT-IZZDOVSWSA-N
MW414.89 g/mol
LogP4.53
Rot. Bonds7

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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 8748279) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID8748279
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C22H23ClN2O4/c1-3-29-22-18(23)13-15(14-19(22)28-2)6-11-20(26)24-16-7-9-17(10-8-16)25-12-4-5-21(25)27/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,26)/b11-6+
InChIKeyRCBUZIGBKRKQAT-IZZDOVSWSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.53
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-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24613482
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526930
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 32965222
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684308

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 8748279) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is RCBUZIGBKRKQAT-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-29-22-18(23)13-15(14-19(22)28-2)6-11-20(26)24-16-7-9-17(10-8-16)25-12-4-5-21(25)27/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,26)/b11-6+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 414.89 g/mol, XLogP of 4.53, 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-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 8748279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).