8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid

C32H29NO4 — CID 129028019

IUPAC8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OC4CCC(c5ccccc5)CC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C32H29NO4/c1-19-12-17-28(36-23-15-13-22(14-16-23)21-8-4-3-5-9-21)29-25(32(34)35)18-26(33-30(19)29)31-20(2)24-10-6-7-11-27(24)37-31/h3-12,17-18,22-23H,13-16H2,1-2H3,(H,34,35)
InChIKeyNCADNWHRSZJHJK-UHFFFAOYSA-N
MW491.59 g/mol
LogP8.07
Rot. Bonds5

About 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid (PubChem CID 129028019) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
PubChem CID129028019
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OC4CCC(c5ccccc5)CC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C32H29NO4/c1-19-12-17-28(36-23-15-13-22(14-16-23)21-8-4-3-5-9-21)29-25(32(34)35)18-26(33-30(19)29)31-20(2)24-10-6-7-11-27(24)37-31/h3-12,17-18,22-23H,13-16H2,1-2H3,(H,34,35)
InChIKeyNCADNWHRSZJHJK-UHFFFAOYSA-N
XLogP8.07
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid (CID 129028019) is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OC4CCC(c5ccccc5)CC4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid?
The InChIKey is NCADNWHRSZJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-19-12-17-28(36-23-15-13-22(14-16-23)21-8-4-3-5-9-21)29-25(32(34)35)18-26(33-30(19)29)31-20(2)24-10-6-7-11-27(24)37-31/h3-12,17-18,22-23H,13-16H2,1-2H3,(H,34,35).
What are the key properties of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid is sourced from PubChem (CID 129028019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).