benzyl 6-butoxyquinoline-2-carboxylate

C21H21NO3 — CID 90291187

IUPACbenzyl 6-butoxyquinoline-2-carboxylate
SMILESCCCCOc1ccc2nc(C(=O)OCc3ccccc3)ccc2c1
InChIInChI=1S/C21H21NO3/c1-2-3-13-24-18-10-12-19-17(14-18)9-11-20(22-19)21(23)25-15-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3
InChIKeyJPCIBNRDNGBLGV-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.77
Rot. Bonds7

About benzyl 6-butoxyquinoline-2-carboxylate

benzyl 6-butoxyquinoline-2-carboxylate (PubChem CID 90291187) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl 6-butoxyquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-butoxyquinoline-2-carboxylate
PubChem CID90291187
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namebenzyl 6-butoxyquinoline-2-carboxylate
SMILESCCCCOc1ccc2nc(C(=O)OCc3ccccc3)ccc2c1
InChIInChI=1S/C21H21NO3/c1-2-3-13-24-18-10-12-19-17(14-18)9-11-20(22-19)21(23)25-15-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3
InChIKeyJPCIBNRDNGBLGV-UHFFFAOYSA-N
XLogP4.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134
(4-phenylphenyl)methyl quinoline-2-carboxylate
CID 4968223
2-methyl-6-phenylmethoxyquinoline
CID 82580854
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
(4-chlorophenyl)methyl quinoline-2-carboxylate
CID 2630806
benzyl propanoate;butyl propanoate
CID 19966788
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
benzyl acetate;butyl acetate
CID 158391193
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099

Frequently Asked Questions

What is the IUPAC name of benzyl 6-butoxyquinoline-2-carboxylate?
The IUPAC name of benzyl 6-butoxyquinoline-2-carboxylate (CID 90291187) is benzyl 6-butoxyquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-butoxyquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-butoxyquinoline-2-carboxylate is CCCCOc1ccc2nc(C(=O)OCc3ccccc3)ccc2c1.
What is the InChIKey of benzyl 6-butoxyquinoline-2-carboxylate?
The InChIKey is JPCIBNRDNGBLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-3-13-24-18-10-12-19-17(14-18)9-11-20(22-19)21(23)25-15-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3.
What are the key properties of benzyl 6-butoxyquinoline-2-carboxylate?
benzyl 6-butoxyquinoline-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-butoxyquinoline-2-carboxylate is sourced from PubChem (CID 90291187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).