4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C35H29N3O3 — CID 91239070

About 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 91239070) has the molecular formula C35H29N3O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• PubChem CID: 91239070
• Molecular Formula: C35H29N3O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.22
• IUPAC Name: 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• SMILES: Cc1ccc(-c2ccc(N3CCCc4cc(C=C=Cc5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)ccc43)cc2)cc1
• InChI: InChI=1S/C35H29N3O3/c1-24-12-15-26(16-13-24)27-17-19-29(20-18-27)37-22-6-8-28-23-25(14-21-32(28)37)7-5-11-31-33(35(40)41)36-38(34(31)39)30-9-3-2-4-10-30/h2-4,7,9-21,23,36H,6,8,22H2,1H3,(H,40,41)
• InChIKey: MBGKNGDWIOMERZ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 78.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 91239070) is 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is Cc1ccc(-c2ccc(N3CCCc4cc(C=C=Cc5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)ccc43)cc2)cc1.

What is the InChIKey of 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The InChIKey is MBGKNGDWIOMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O3/c1-24-12-15-26(16-13-24)27-17-19-29(20-18-27)37-22-6-8-28-23-25(14-21-32(28)37)7-5-11-31-33(35(40)41)36-38(34(31)39)30-9-3-2-4-10-30/h2-4,7,9-21,23,36H,6,8,22H2,1H3,(H,40,41).

What are the key properties of 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 539.64 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 91239070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).