2-benzyl-5,6,7-trimethoxy-3-phenylquinoline

C25H23NO3 — CID 155930832

IUPAC2-benzyl-5,6,7-trimethoxy-3-phenylquinoline
SMILESCOc1cc2nc(Cc3ccccc3)c(-c3ccccc3)cc2c(OC)c1OC
InChIInChI=1S/C25H23NO3/c1-27-23-16-22-20(24(28-2)25(23)29-3)15-19(18-12-8-5-9-13-18)21(26-22)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3
InChIKeyPABNEIAZWWGDPQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.52
Rot. Bonds6

About 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline

2-benzyl-5,6,7-trimethoxy-3-phenylquinoline (PubChem CID 155930832) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline.

Molecular Properties

Compound Name2-benzyl-5,6,7-trimethoxy-3-phenylquinoline
PubChem CID155930832
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-benzyl-5,6,7-trimethoxy-3-phenylquinoline
SMILESCOc1cc2nc(Cc3ccccc3)c(-c3ccccc3)cc2c(OC)c1OC
InChIInChI=1S/C25H23NO3/c1-27-23-16-22-20(24(28-2)25(23)29-3)15-19(18-12-8-5-9-13-18)21(26-22)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3
InChIKeyPABNEIAZWWGDPQ-UHFFFAOYSA-N
XLogP5.52
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline?
The IUPAC name of 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline (CID 155930832) is 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline.
What is the SMILES notation for 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline?
The canonical SMILES for 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline is COc1cc2nc(Cc3ccccc3)c(-c3ccccc3)cc2c(OC)c1OC.
What is the InChIKey of 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline?
The InChIKey is PABNEIAZWWGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-27-23-16-22-20(24(28-2)25(23)29-3)15-19(18-12-8-5-9-13-18)21(26-22)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3.
What are the key properties of 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline?
2-benzyl-5,6,7-trimethoxy-3-phenylquinoline has a molecular weight of 385.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6,7-trimethoxy-3-phenylquinoline is sourced from PubChem (CID 155930832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).