ethyl 2-methyl-4-pentylquinoline-3-carboxylate

C18H23NO2 — CID 45141729

IUPACethyl 2-methyl-4-pentylquinoline-3-carboxylate
SMILESCCCCCc1c(C(=O)OCC)c(C)nc2ccccc12
InChIInChI=1S/C18H23NO2/c1-4-6-7-11-15-14-10-8-9-12-16(14)19-13(3)17(15)18(20)21-5-2/h8-10,12H,4-7,11H2,1-3H3
InChIKeySYSYDUAGVRWXRJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.45
Rot. Bonds6

About ethyl 2-methyl-4-pentylquinoline-3-carboxylate

ethyl 2-methyl-4-pentylquinoline-3-carboxylate (PubChem CID 45141729) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 2-methyl-4-pentylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-pentylquinoline-3-carboxylate
PubChem CID45141729
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 2-methyl-4-pentylquinoline-3-carboxylate
SMILESCCCCCc1c(C(=O)OCC)c(C)nc2ccccc12
InChIInChI=1S/C18H23NO2/c1-4-6-7-11-15-14-10-8-9-12-16(14)19-13(3)17(15)18(20)21-5-2/h8-10,12H,4-7,11H2,1-3H3
InChIKeySYSYDUAGVRWXRJ-UHFFFAOYSA-N
XLogP4.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903
1-[4-(3-hydroxypropyl)-2-methylquinolin-3-yl]ethanone
CID 46238176
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
CID 178024760
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
4-ethyl-2-methylquinoline-3-carboxamide
CID 167809004
9-butylacridine
CID 606127
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
CID 154709525
CID 154709525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-pentylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-pentylquinoline-3-carboxylate (CID 45141729) is ethyl 2-methyl-4-pentylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-pentylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-pentylquinoline-3-carboxylate is CCCCCc1c(C(=O)OCC)c(C)nc2ccccc12.
What is the InChIKey of ethyl 2-methyl-4-pentylquinoline-3-carboxylate?
The InChIKey is SYSYDUAGVRWXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-6-7-11-15-14-10-8-9-12-16(14)19-13(3)17(15)18(20)21-5-2/h8-10,12H,4-7,11H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-pentylquinoline-3-carboxylate?
ethyl 2-methyl-4-pentylquinoline-3-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-pentylquinoline-3-carboxylate is sourced from PubChem (CID 45141729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).