methyl 2-hexan-2-ylquinoline-4-carboxylate

C17H21NO2 — CID 175947159

IUPACmethyl 2-hexan-2-ylquinoline-4-carboxylate
SMILESCCCCC(C)c1cc(C(=O)OC)c2ccccc2n1
InChIInChI=1S/C17H21NO2/c1-4-5-8-12(2)16-11-14(17(19)20-3)13-9-6-7-10-15(13)18-16/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyCDHQWUSCANBGBG-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-hexan-2-ylquinoline-4-carboxylate

methyl 2-hexan-2-ylquinoline-4-carboxylate (PubChem CID 175947159) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-hexan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexan-2-ylquinoline-4-carboxylate
PubChem CID175947159
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 2-hexan-2-ylquinoline-4-carboxylate
SMILESCCCCC(C)c1cc(C(=O)OC)c2ccccc2n1
InChIInChI=1S/C17H21NO2/c1-4-5-8-12(2)16-11-14(17(19)20-3)13-9-6-7-10-15(13)18-16/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyCDHQWUSCANBGBG-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloroquinoline-4-carboxylate
CID 5202936
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
methyl 2-(4-propylphenyl)quinoline-4-carboxylate
CID 841962
methyl 2-ethenylquinoline-4-carboxylate
CID 150736988
methyl 2-(4-methylnaphthalen-1-yl)quinoline-4-carboxylate
CID 91689285
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
2-(heptan-2-ylamino)quinoline-4-carboxylic acid
CID 63539339
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
CID 46675585
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
copper;dioxotitanium;methyl 2-(4-methoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;2-quinolin-2-ylquinoline
CID 158944802
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexan-2-ylquinoline-4-carboxylate?
The IUPAC name of methyl 2-hexan-2-ylquinoline-4-carboxylate (CID 175947159) is methyl 2-hexan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-hexan-2-ylquinoline-4-carboxylate?
The canonical SMILES for methyl 2-hexan-2-ylquinoline-4-carboxylate is CCCCC(C)c1cc(C(=O)OC)c2ccccc2n1.
What is the InChIKey of methyl 2-hexan-2-ylquinoline-4-carboxylate?
The InChIKey is CDHQWUSCANBGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-5-8-12(2)16-11-14(17(19)20-3)13-9-6-7-10-15(13)18-16/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-hexan-2-ylquinoline-4-carboxylate?
methyl 2-hexan-2-ylquinoline-4-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 175947159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).