2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone

C15H20ClNO4 — CID 62224814

IUPAC2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(OC)c(C(Cl)C(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C15H20ClNO4/c1-19-10-8-11(20-2)13(12(9-10)21-3)14(16)15(18)17-6-4-5-7-17/h8-9,14H,4-7H2,1-3H3
InChIKeyUDJATWHTYIIDSL-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.61
Rot. Bonds5

About 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone

2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone (PubChem CID 62224814) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
PubChem CID62224814
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(OC)c(C(Cl)C(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C15H20ClNO4/c1-19-10-8-11(20-2)13(12(9-10)21-3)14(16)15(18)17-6-4-5-7-17/h8-9,14H,4-7H2,1-3H3
InChIKeyUDJATWHTYIIDSL-UHFFFAOYSA-N
XLogP2.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
CID 62225750
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
CID 114938447
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 62496445
1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one
CID 141161377
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone (CID 62224814) is 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone is COc1cc(OC)c(C(Cl)C(=O)N2CCCC2)c(OC)c1.
What is the InChIKey of 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone?
The InChIKey is UDJATWHTYIIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-19-10-8-11(20-2)13(12(9-10)21-3)14(16)15(18)17-6-4-5-7-17/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone?
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone has a molecular weight of 313.78 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone is sourced from PubChem (CID 62224814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).