1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one

C22H23ClN2O3 — CID 164807329

IUPAC1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one
SMILES[C-]#[N+]c1ccc(OC(C)(C)C(=O)N2CCCC2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H23ClN2O3/c1-22(2,28-19-12-11-17(24-3)14-20(19)27-4)21(26)25-13-5-6-18(25)15-7-9-16(23)10-8-15/h7-12,14,18H,5-6,13H2,1-2,4H3
InChIKeyUMCGYMQEBFDAGP-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.42
Rot. Bonds5

About 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one

1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one (PubChem CID 164807329) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one
PubChem CID164807329
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one
SMILES[C-]#[N+]c1ccc(OC(C)(C)C(=O)N2CCCC2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H23ClN2O3/c1-22(2,28-19-12-11-17(24-3)14-20(19)27-4)21(26)25-13-5-6-18(25)15-7-9-16(23)10-8-15/h7-12,14,18H,5-6,13H2,1-2,4H3
InChIKeyUMCGYMQEBFDAGP-UHFFFAOYSA-N
XLogP5.42
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174020202
CID 174020202
2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 155332826
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 93076688
(2S)-2-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide
CID 51856616
[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 134024017
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
(2R)-2-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 51856535
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one (CID 164807329) is 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one is [C-]#[N+]c1ccc(OC(C)(C)C(=O)N2CCCC2c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one?
The InChIKey is UMCGYMQEBFDAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-22(2,28-19-12-11-17(24-3)14-20(19)27-4)21(26)25-13-5-6-18(25)15-7-9-16(23)10-8-15/h7-12,14,18H,5-6,13H2,1-2,4H3.
What are the key properties of 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one?
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one has a molecular weight of 398.89 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one is sourced from PubChem (CID 164807329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).