[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate

C20H23NO4 — CID 163457573

IUPAC[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate
SMILESCOc1ccc(CCn2c(C)cc(=O)cc2C)cc1OC(=O)C1CC1
InChIInChI=1S/C20H23NO4/c1-13-10-17(22)11-14(2)21(13)9-8-15-4-7-18(24-3)19(12-15)25-20(23)16-5-6-16/h4,7,10-12,16H,5-6,8-9H2,1-3H3
InChIKeyBLTXKFGREAELHD-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.03
Rot. Bonds6

About [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate

[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate (PubChem CID 163457573) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate
PubChem CID163457573
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate
SMILESCOc1ccc(CCn2c(C)cc(=O)cc2C)cc1OC(=O)C1CC1
InChIInChI=1S/C20H23NO4/c1-13-10-17(22)11-14(2)21(13)9-8-15-4-7-18(24-3)19(12-15)25-20(23)16-5-6-16/h4,7,10-12,16H,5-6,8-9H2,1-3H3
InChIKeyBLTXKFGREAELHD-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-ethyl-2-methoxyphenyl) cyclopropanecarboxylate
CID 175074600
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54680056
[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
CID 158523923
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
CID 9276085
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one
CID 21155183
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
[2-methoxy-5-[1-(methoxymethyl)cyclopropyl]phenyl] cyclopropanecarboxylate
CID 175072908
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 110420777

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The IUPAC name of [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate (CID 163457573) is [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate.
What is the SMILES notation for [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The canonical SMILES for [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate is COc1ccc(CCn2c(C)cc(=O)cc2C)cc1OC(=O)C1CC1.
What is the InChIKey of [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The InChIKey is BLTXKFGREAELHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-10-17(22)11-14(2)21(13)9-8-15-4-7-18(24-3)19(12-15)25-20(23)16-5-6-16/h4,7,10-12,16H,5-6,8-9H2,1-3H3.
What are the key properties of [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate?
[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate is sourced from PubChem (CID 163457573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).