4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one

C15H20ClNO3 — CID 82175997

IUPAC4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one
SMILESCOCCCN1CC(C(O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C15H20ClNO3/c1-20-8-2-7-17-10-12(9-14(17)18)15(19)11-3-5-13(16)6-4-11/h3-6,12,15,19H,2,7-10H2,1H3
InChIKeyORCWBUCUHOIHEN-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.26
Rot. Bonds6

About 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one

4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one (PubChem CID 82175997) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one
PubChem CID82175997
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one
SMILESCOCCCN1CC(C(O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C15H20ClNO3/c1-20-8-2-7-17-10-12(9-14(17)18)15(19)11-3-5-13(16)6-4-11/h3-6,12,15,19H,2,7-10H2,1H3
InChIKeyORCWBUCUHOIHEN-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one (CID 82175997) is 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one is COCCCN1CC(C(O)c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one?
The InChIKey is ORCWBUCUHOIHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-20-8-2-7-17-10-12(9-14(17)18)15(19)11-3-5-13(16)6-4-11/h3-6,12,15,19H,2,7-10H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one?
4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one has a molecular weight of 297.78 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethyl]-1-(3-methoxypropyl)pyrrolidin-2-one is sourced from PubChem (CID 82175997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).