4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate

C16H18ClNO2 — CID 63839691

IUPAC4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate
SMILESCC(C)CC(C)OC(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C16H18ClNO2/c1-10(2)8-11(3)20-16(19)15-9-13(17)12-6-4-5-7-14(12)18-15/h4-7,9-11H,8H2,1-3H3
InChIKeyDSNMSUUHDZNVTF-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.48
Rot. Bonds4

About 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate

4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate (PubChem CID 63839691) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate.

Molecular Properties

Compound Name4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate
PubChem CID63839691
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate
SMILESCC(C)CC(C)OC(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C16H18ClNO2/c1-10(2)8-11(3)20-16(19)15-9-13(17)12-6-4-5-7-14(12)18-15/h4-7,9-11H,8H2,1-3H3
InChIKeyDSNMSUUHDZNVTF-UHFFFAOYSA-N
XLogP4.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-chloroquinoline-2-carboxylate
CID 63839515
1-methoxypropan-2-yl 4-aminoquinoline-2-carboxylate
CID 115485979
1-(4-chloroquinolin-2-yl)ethanone
CID 14792596
cyclopropylmethyl 4-chloroquinoline-2-carboxylate
CID 63839858
4-chloro-N-(1-methoxypropan-2-yl)quinoline-2-carboxamide
CID 55184889
(4-methylcyclohexyl) 4-chloroquinoline-2-carboxylate
CID 63841179
4-chloro-N-cyclopropyl-N-(2-methylpropyl)quinoline-2-carboxamide
CID 63376080
4-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-2-carboxamide
CID 63375816
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinoline-2-carboxamide
CID 79249088
cyclopentylmethyl 4-chloroquinoline-2-carboxylate
CID 66323375
4-chloro-N-[2-(dimethylamino)propyl]quinoline-2-carboxamide
CID 63376386
(2R)-2-[(4-chloroquinoline-2-carbonyl)amino]-3-methylbutanoic acid
CID 79009434

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate?
The IUPAC name of 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate (CID 63839691) is 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate.
What is the SMILES notation for 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate?
The canonical SMILES for 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate is CC(C)CC(C)OC(=O)c1cc(Cl)c2ccccc2n1.
What is the InChIKey of 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate?
The InChIKey is DSNMSUUHDZNVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-10(2)8-11(3)20-16(19)15-9-13(17)12-6-4-5-7-14(12)18-15/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate?
4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate has a molecular weight of 291.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 4-chloroquinoline-2-carboxylate is sourced from PubChem (CID 63839691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).