[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C22H21NO5 — CID 8650975

IUPAC[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C22H21NO5/c1-27-19-5-2-4-16(14-19)7-12-22(26)28-15-20(24)17-8-10-18(11-9-17)23-13-3-6-21(23)25/h2,4-5,7-12,14H,3,6,13,15H2,1H3/b12-7+
InChIKeySDJYBRWMRUAZGE-KPKJPENVSA-N
MW379.41 g/mol
LogP3.26
Rot. Bonds7

About [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8650975) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8650975
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C22H21NO5/c1-27-19-5-2-4-16(14-19)7-12-22(26)28-15-20(24)17-8-10-18(11-9-17)23-13-3-6-21(23)25/h2,4-5,7-12,14H,3,6,13,15H2,1H3/b12-7+
InChIKeySDJYBRWMRUAZGE-KPKJPENVSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727594
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 6898294
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3,4-dimethoxybenzoate
CID 8649056
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8950032
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6086511
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861093
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8650975) is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is SDJYBRWMRUAZGE-KPKJPENVSA-N. The full InChI is InChI=1S/C22H21NO5/c1-27-19-5-2-4-16(14-19)7-12-22(26)28-15-20(24)17-8-10-18(11-9-17)23-13-3-6-21(23)25/h2,4-5,7-12,14H,3,6,13,15H2,1H3/b12-7+.
What are the key properties of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8650975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).