[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate

C19H22ClNO6 — CID 7847992

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)N2CCCC2=O)cc1OC
InChIInChI=1S/C19H22ClNO6/c1-3-9-26-19-14(20)10-13(11-15(19)25-2)6-7-18(24)27-12-17(23)21-8-4-5-16(21)22/h6-7,10-11H,3-5,8-9,12H2,1-2H3/b7-6+
InChIKeyNUXZPPVEYHTOJN-VOTSOKGWSA-N
MW395.84 g/mol
LogP2.84
Rot. Bonds8

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 7847992) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID7847992
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)N2CCCC2=O)cc1OC
InChIInChI=1S/C19H22ClNO6/c1-3-9-26-19-14(20)10-13(11-15(19)25-2)6-7-18(24)27-12-17(23)21-8-4-5-16(21)22/h6-7,10-11H,3-5,8-9,12H2,1-2H3/b7-6+
InChIKeyNUXZPPVEYHTOJN-VOTSOKGWSA-N
XLogP2.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753356
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848063
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684035
[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848030
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804775
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684029
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748279
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42319242
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate (CID 7847992) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)N2CCCC2=O)cc1OC.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is NUXZPPVEYHTOJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22ClNO6/c1-3-9-26-19-14(20)10-13(11-15(19)25-2)6-7-18(24)27-12-17(23)21-8-4-5-16(21)22/h6-7,10-11H,3-5,8-9,12H2,1-2H3/b7-6+.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 395.84 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7847992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).