1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one

C21H32ClNO2 — CID 10761369

IUPAC1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one
SMILESCC(C)CC(CC(C)C)OCC1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H32ClNO2/c1-15(2)11-20(12-16(3)4)25-14-19-9-10-21(24)23(19)13-17-5-7-18(22)8-6-17/h5-8,15-16,19-20H,9-14H2,1-4H3
InChIKeyGHXBRUJEAVDYLW-UHFFFAOYSA-N
MW365.95 g/mol
LogP5.31
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one

1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one (PubChem CID 10761369) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one
PubChem CID10761369
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one
SMILESCC(C)CC(CC(C)C)OCC1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H32ClNO2/c1-15(2)11-20(12-16(3)4)25-14-19-9-10-21(24)23(19)13-17-5-7-18(22)8-6-17/h5-8,15-16,19-20H,9-14H2,1-4H3
InChIKeyGHXBRUJEAVDYLW-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.95
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one (CID 10761369) is 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one is CC(C)CC(CC(C)C)OCC1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one?
The InChIKey is GHXBRUJEAVDYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO2/c1-15(2)11-20(12-16(3)4)25-14-19-9-10-21(24)23(19)13-17-5-7-18(22)8-6-17/h5-8,15-16,19-20H,9-14H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one has a molecular weight of 365.95 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 10761369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).