4-[6-chloro-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

C41H44ClN3O3 — CID 91482049

IUPAC4-[6-chloro-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=C(Cl)C(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)=CCC4)ccc32)cc1
InChIInChI=1S/C41H44ClN3O3/c1-2-3-4-5-6-8-13-29-20-24-33(25-21-29)44-27-12-15-32-28-30(22-26-36(32)44)19-23-31-14-11-18-35(38(31)42)37-39(41(47)48)43-45(40(37)46)34-16-9-7-10-17-34/h7,9-10,16-26,28,43H,2-6,8,11-15,27H2,1H3,(H,47,48)/b23-19+
InChIKeyOQYFNCUFLRTDSG-FCDQGJHFSA-N
MW662.27 g/mol
LogP10.23
Rot. Bonds13

About 4-[6-chloro-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-[6-chloro-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 91482049) has the molecular formula C41H44ClN3O3 and a molecular weight of 662.27 g/mol. Its IUPAC name is 4-[6-chloro-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-[6-chloro-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 CID91482049
Molecular FormulaC41H44ClN3O3
Molecular Weight662.27 g/mol
Exact Mass661.31
IUPAC Name4-[6-chloro-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=C(Cl)C(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)=CCC4)ccc32)cc1
InChIInChI=1S/C41H44ClN3O3/c1-2-3-4-5-6-8-13-29-20-24-33(25-21-29)44-27-12-15-32-28-30(22-26-36(32)44)19-23-31-14-11-18-35(38(31)42)37-39(41(47)48)43-45(40(37)46)34-16-9-7-10-17-34/h7,9-10,16-26,28,43H,2-6,8,11-15,27H2,1H3,(H,47,48)/b23-19+
InChIKeyOQYFNCUFLRTDSG-FCDQGJHFSA-N
XLogP10.23
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.27
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-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-[6-chloro-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-[6-chloro-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 91482049) is 4-[6-chloro-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-[6-chloro-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-[6-chloro-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=C(Cl)C(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)=CCC4)ccc32)cc1.
What is the InChIKey of 4-[6-chloro-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 OQYFNCUFLRTDSG-FCDQGJHFSA-N. The full InChI is InChI=1S/C41H44ClN3O3/c1-2-3-4-5-6-8-13-29-20-24-33(25-21-29)44-27-12-15-32-28-30(22-26-36(32)44)19-23-31-14-11-18-35(38(31)42)37-39(41(47)48)43-45(40(37)46)34-16-9-7-10-17-34/h7,9-10,16-26,28,43H,2-6,8,11-15,27H2,1H3,(H,47,48)/b23-19+.
What are the key properties of 4-[6-chloro-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-[6-chloro-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 662.27 g/mol, XLogP of 10.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-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 91482049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).