1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one

C18H23NO — CID 11594677

IUPAC1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIInChI=1S/C18H23NO/c1-3-7-15-9-11-16(12-10-15)18(20)17(8-4-2)19-13-5-6-14-19/h9-12,17H,4-6,8,13-14H2,1-2H3
InChIKeyFCINLQHPPAWABH-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.51
Rot. Bonds5

About 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one

1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 11594677) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
PubChem CID11594677
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIInChI=1S/C18H23NO/c1-3-7-15-9-11-16(12-10-15)18(20)17(8-4-2)19-13-5-6-14-19/h9-12,17H,4-6,8,13-14H2,1-2H3
InChIKeyFCINLQHPPAWABH-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one (CID 11594677) is 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one is CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1.
What is the InChIKey of 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is FCINLQHPPAWABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-3-7-15-9-11-16(12-10-15)18(20)17(8-4-2)19-13-5-6-14-19/h9-12,17H,4-6,8,13-14H2,1-2H3.
What are the key properties of 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 269.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 11594677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).