4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C43H49N3O3 — CID 90756899

IUPAC4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=CC(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)=CC(C)(C)C4)ccc32)cc1
InChIInChI=1S/C43H49N3O3/c1-4-5-6-7-8-10-14-31-20-23-36(24-21-31)45-26-13-15-34-27-32(22-25-38(34)45)18-19-33-28-35(30-43(2,3)29-33)39-40(42(48)49)44-46(41(39)47)37-16-11-9-12-17-37/h9,11-12,16-25,27-28,30,44H,4-8,10,13-15,26,29H2,1-3H3,(H,48,49)/b19-18+
InChIKeyDBDDMTUCXWIWRS-VHEBQXMUSA-N
MW655.88 g/mol
LogP10.30
Rot. Bonds13

About 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90756899) has the molecular formula C43H49N3O3 and a molecular weight of 655.88 g/mol. Its IUPAC name is 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90756899
Molecular FormulaC43H49N3O3
Molecular Weight655.88 g/mol
Exact Mass655.38
IUPAC Name4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=CC(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)=CC(C)(C)C4)ccc32)cc1
InChIInChI=1S/C43H49N3O3/c1-4-5-6-7-8-10-14-31-20-23-36(24-21-31)45-26-13-15-34-27-32(22-25-38(34)45)18-19-33-28-35(30-43(2,3)29-33)39-40(42(48)49)44-46(41(39)47)37-16-11-9-12-17-37/h9,11-12,16-25,27-28,30,44H,4-8,10,13-15,26,29H2,1-3H3,(H,48,49)/b19-18+
InChIKeyDBDDMTUCXWIWRS-VHEBQXMUSA-N
XLogP10.30
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90756899) is 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=CC(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)=CC(C)(C)C4)ccc32)cc1.
What is the InChIKey of 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is DBDDMTUCXWIWRS-VHEBQXMUSA-N. The full InChI is InChI=1S/C43H49N3O3/c1-4-5-6-7-8-10-14-31-20-23-36(24-21-31)45-26-13-15-34-27-32(22-25-38(34)45)18-19-33-28-35(30-43(2,3)29-33)39-40(42(48)49)44-46(41(39)47)37-16-11-9-12-17-37/h9,11-12,16-25,27-28,30,44H,4-8,10,13-15,26,29H2,1-3H3,(H,48,49)/b19-18+.
What are the key properties of 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 655.88 g/mol, XLogP of 10.30, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90756899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).