[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate

C17H21NO5 — CID 108754214

IUPAC[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)N2CCC(OC)C2)ccc1OC(C)=O
InChIInChI=1S/C17H21NO5/c1-12(19)23-15-6-4-13(10-16(15)22-3)5-7-17(20)18-9-8-14(11-18)21-2/h4-7,10,14H,8-9,11H2,1-3H3/b7-5+
InChIKeyBXARICQSJLRBJL-FNORWQNLSA-N
MW319.36 g/mol
LogP1.88
Rot. Bonds5

About [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 108754214) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID108754214
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)N2CCC(OC)C2)ccc1OC(C)=O
InChIInChI=1S/C17H21NO5/c1-12(19)23-15-6-4-13(10-16(15)22-3)5-7-17(20)18-9-8-14(11-18)21-2/h4-7,10,14H,8-9,11H2,1-3H3/b7-5+
InChIKeyBXARICQSJLRBJL-FNORWQNLSA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 108754267
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate (CID 108754214) is [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(/C=C/C(=O)N2CCC(OC)C2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is BXARICQSJLRBJL-FNORWQNLSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(19)23-15-6-4-13(10-16(15)22-3)5-7-17(20)18-9-8-14(11-18)21-2/h4-7,10,14H,8-9,11H2,1-3H3/b7-5+.
What are the key properties of [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 319.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 108754214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).