benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate

C25H21NO3 — CID 155530731

IUPACbenzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCc3ccccc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C25H21NO3/c1-17-8-13-23-21(14-17)22(25(27)29-16-18-6-4-3-5-7-18)15-24(26-23)19-9-11-20(28-2)12-10-19/h3-15H,16H2,1-2H3
InChIKeyDATRDTNCAJTKOQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.58
Rot. Bonds5

About benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate

benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate (PubChem CID 155530731) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
PubChem CID155530731
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Namebenzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCc3ccccc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C25H21NO3/c1-17-8-13-23-21(14-17)22(25(27)29-16-18-6-4-3-5-7-18)15-24(26-23)19-9-11-20(28-2)12-10-19/h3-15H,16H2,1-2H3
InChIKeyDATRDTNCAJTKOQ-UHFFFAOYSA-N
XLogP5.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate (CID 155530731) is benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCc3ccccc3)c3cc(C)ccc3n2)cc1.
What is the InChIKey of benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is DATRDTNCAJTKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-17-8-13-23-21(14-17)22(25(27)29-16-18-6-4-3-5-7-18)15-24(26-23)19-9-11-20(28-2)12-10-19/h3-15H,16H2,1-2H3.
What are the key properties of benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 155530731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).