1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one

C17H19NO2 — CID 118342714

IUPAC1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1C=C(Oc2ccccc2)C=CC1
InChIInChI=1S/C17H19NO2/c19-17-10-5-11-18(17)13-14-6-4-9-16(12-14)20-15-7-2-1-3-8-15/h1-4,7-9,12,14H,5-6,10-11,13H2
InChIKeyVCFOWQYIHNOHRQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.15
Rot. Bonds4

About 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one

1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one (PubChem CID 118342714) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one
PubChem CID118342714
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1C=C(Oc2ccccc2)C=CC1
InChIInChI=1S/C17H19NO2/c19-17-10-5-11-18(17)13-14-6-4-9-16(12-14)20-15-7-2-1-3-8-15/h1-4,7-9,12,14H,5-6,10-11,13H2
InChIKeyVCFOWQYIHNOHRQ-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one (CID 118342714) is 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one is O=C1CCCN1CC1C=C(Oc2ccccc2)C=CC1.
What is the InChIKey of 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
The InChIKey is VCFOWQYIHNOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-17-10-5-11-18(17)13-14-6-4-9-16(12-14)20-15-7-2-1-3-8-15/h1-4,7-9,12,14H,5-6,10-11,13H2.
What are the key properties of 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one has a molecular weight of 269.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenoxycyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118342714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).