(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C18H22ClNO5 — CID 18207415

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)N2CCCC2)cc(Cl)c1OC
InChIInChI=1S/C18H22ClNO5/c1-12(18(22)20-8-4-5-9-20)25-16(21)7-6-13-10-14(19)17(24-3)15(11-13)23-2/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyDXMADZDWRANKAP-VOTSOKGWSA-N
MW367.83 g/mol
LogP2.92
Rot. Bonds6

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 18207415) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID18207415
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)N2CCCC2)cc(Cl)c1OC
InChIInChI=1S/C18H22ClNO5/c1-12(18(22)20-8-4-5-9-20)25-16(21)7-6-13-10-14(19)17(24-3)15(11-13)23-2/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyDXMADZDWRANKAP-VOTSOKGWSA-N
XLogP2.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.92
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

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804800
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8978560
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8942077
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757627

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 18207415) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)C(=O)N2CCCC2)cc(Cl)c1OC.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is DXMADZDWRANKAP-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-12(18(22)20-8-4-5-9-20)25-16(21)7-6-13-10-14(19)17(24-3)15(11-13)23-2/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 367.83 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18207415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).