2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate

C23H25NO2 — CID 19648393

IUPAC2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccccc3)c(C)c(C(=O)OCC(C)C)c2c1
InChIInChI=1S/C23H25NO2/c1-14(2)13-26-23(25)20-17(5)22(18-9-7-6-8-10-18)24-21-16(4)11-15(3)12-19(20)21/h6-12,14H,13H2,1-5H3
InChIKeySYFNWBWHPHUVIR-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.64
Rot. Bonds4

About 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate

2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate (PubChem CID 19648393) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
PubChem CID19648393
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccccc3)c(C)c(C(=O)OCC(C)C)c2c1
InChIInChI=1S/C23H25NO2/c1-14(2)13-26-23(25)20-17(5)22(18-9-7-6-8-10-18)24-21-16(4)11-15(3)12-19(20)21/h6-12,14H,13H2,1-5H3
InChIKeySYFNWBWHPHUVIR-UHFFFAOYSA-N
XLogP5.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate (CID 19648393) is 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate is Cc1cc(C)c2nc(-c3ccccc3)c(C)c(C(=O)OCC(C)C)c2c1.
What is the InChIKey of 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate?
The InChIKey is SYFNWBWHPHUVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-14(2)13-26-23(25)20-17(5)22(18-9-7-6-8-10-18)24-21-16(4)11-15(3)12-19(20)21/h6-12,14H,13H2,1-5H3.
What are the key properties of 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate?
2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 19648393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).