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

C34H18F9N3O3 — CID 91076787

IUPAC3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]n(-c2ccccc2)c(=O)c1C=C=Cc1ccc2c(c1)CCCN2c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C34H18F9N3O3/c35-22-20(23(36)27(40)28(41)26(22)39)21-24(37)29(42)32(30(43)25(21)38)45-13-5-7-16-14-15(11-12-19(16)45)6-4-10-18-31(34(48)49)44-46(33(18)47)17-8-2-1-3-9-17/h1-3,6,8-12,14,44H,5,7,13H2,(H,48,49)
InChIKeyFYFWYRFFLSMVEV-UHFFFAOYSA-N
MW687.52 g/mol
LogP8.19
Rot. Bonds6

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

3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 91076787) has the molecular formula C34H18F9N3O3 and a molecular weight of 687.52 g/mol. Its IUPAC name is 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
PubChem CID91076787
Molecular FormulaC34H18F9N3O3
Molecular Weight687.52 g/mol
Exact Mass687.12
IUPAC Name3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]n(-c2ccccc2)c(=O)c1C=C=Cc1ccc2c(c1)CCCN2c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C34H18F9N3O3/c35-22-20(23(36)27(40)28(41)26(22)39)21-24(37)29(42)32(30(43)25(21)38)45-13-5-7-16-14-15(11-12-19(16)45)6-4-10-18-31(34(48)49)44-46(33(18)47)17-8-2-1-3-9-17/h1-3,6,8-12,14,44H,5,7,13H2,(H,48,49)
InChIKeyFYFWYRFFLSMVEV-UHFFFAOYSA-N
XLogP8.19
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.52
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid (CID 91076787) is 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]n(-c2ccccc2)c(=O)c1C=C=Cc1ccc2c(c1)CCCN2c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FYFWYRFFLSMVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F9N3O3/c35-22-20(23(36)27(40)28(41)26(22)39)21-24(37)29(42)32(30(43)25(21)38)45-13-5-7-16-14-15(11-12-19(16)45)6-4-10-18-31(34(48)49)44-46(33(18)47)17-8-2-1-3-9-17/h1-3,6,8-12,14,44H,5,7,13H2,(H,48,49).
What are the key properties of 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 687.52 g/mol, XLogP of 8.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-4-[3-[1-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 91076787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).