1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one

C21H17NO — CID 141018952

IUPAC1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(CC3CC3)c3ccccc23)c1
InChIInChI=1S/C21H17NO/c1-2-15-6-5-7-17(12-15)19-13-21(23)22(14-16-10-11-16)20-9-4-3-8-18(19)20/h1,3-9,12-13,16H,10-11,14H2
InChIKeyHQUBRRAUADDLQO-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.06
Rot. Bonds3

About 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one

1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one (PubChem CID 141018952) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one
PubChem CID141018952
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(CC3CC3)c3ccccc23)c1
InChIInChI=1S/C21H17NO/c1-2-15-6-5-7-17(12-15)19-13-21(23)22(14-16-10-11-16)20-9-4-3-8-18(19)20/h1,3-9,12-13,16H,10-11,14H2
InChIKeyHQUBRRAUADDLQO-UHFFFAOYSA-N
XLogP4.06
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.06
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-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one (CID 141018952) is 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one is C#Cc1cccc(-c2cc(=O)n(CC3CC3)c3ccccc23)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one?
The InChIKey is HQUBRRAUADDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-2-15-6-5-7-17(12-15)19-13-21(23)22(14-16-10-11-16)20-9-4-3-8-18(19)20/h1,3-9,12-13,16H,10-11,14H2.
What are the key properties of 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one?
1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one has a molecular weight of 299.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(3-ethynylphenyl)quinolin-2-one is sourced from PubChem (CID 141018952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).