3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one

C18H22ClNO2 — CID 503374

IUPAC3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one
SMILESCCC(C)c1c(OC2CCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H22ClNO2/c1-3-11(2)16-17(22-13-6-4-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
InChIKeyKNVUQLXNBQMORU-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.02
Rot. Bonds4

About 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one

3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one (PubChem CID 503374) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one
PubChem CID503374
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one
SMILESCCC(C)c1c(OC2CCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H22ClNO2/c1-3-11(2)16-17(22-13-6-4-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
InChIKeyKNVUQLXNBQMORU-UHFFFAOYSA-N
XLogP5.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one?
The IUPAC name of 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one (CID 503374) is 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one.
What is the SMILES notation for 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one?
The canonical SMILES for 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one is CCC(C)c1c(OC2CCCC2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one?
The InChIKey is KNVUQLXNBQMORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-11(2)16-17(22-13-6-4-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one?
3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one has a molecular weight of 319.83 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-chloro-4-cyclopentyloxy-1H-quinolin-2-one is sourced from PubChem (CID 503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).