3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one

C33H27ClN2O — CID 102456308

IUPAC3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
SMILESO=C1c2ccccc2CCCC12C(/C=C/c1ccccc1)=NN(c1ccccc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H27ClN2O/c34-27-20-18-26(19-21-27)31-33(23-9-13-25-12-7-8-16-29(25)32(33)37)30(22-17-24-10-3-1-4-11-24)35-36(31)28-14-5-2-6-15-28/h1-8,10-12,14-22,31H,9,13,23H2/b22-17+
InChIKeyPCEUEORFZQHHHU-OQKWZONESA-N
MW503.05 g/mol
LogP8.18
Rot. Bonds4

About 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one

3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one (PubChem CID 102456308) has the molecular formula C33H27ClN2O and a molecular weight of 503.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
PubChem CID102456308
Molecular FormulaC33H27ClN2O
Molecular Weight503.05 g/mol
Exact Mass502.18
IUPAC Name3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
SMILESO=C1c2ccccc2CCCC12C(/C=C/c1ccccc1)=NN(c1ccccc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H27ClN2O/c34-27-20-18-26(19-21-27)31-33(23-9-13-25-12-7-8-16-29(25)32(33)37)30(22-17-24-10-3-1-4-11-24)35-36(31)28-14-5-2-6-15-28/h1-8,10-12,14-22,31H,9,13,23H2/b22-17+
InChIKeyPCEUEORFZQHHHU-OQKWZONESA-N
XLogP8.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-chlorophenyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 7329476
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 102101731
(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916743
1',3',4'-triphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866585
(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
CID 132505139
1,2-diphenyl-2-azaspiro[4.5]decane-3,4,6-trione
CID 10782866
(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 92979013
4'-(4-methylphenyl)-1',3'-diphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866587
(3S)-3-(4-chlorophenyl)-5-methyl-2-phenyl-3,4-dihydropyrazole
CID 102160984

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
The IUPAC name of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one (CID 102456308) is 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one is O=C1c2ccccc2CCCC12C(/C=C/c1ccccc1)=NN(c1ccccc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
The InChIKey is PCEUEORFZQHHHU-OQKWZONESA-N. The full InChI is InChI=1S/C33H27ClN2O/c34-27-20-18-26(19-21-27)31-33(23-9-13-25-12-7-8-16-29(25)32(33)37)30(22-17-24-10-3-1-4-11-24)35-36(31)28-14-5-2-6-15-28/h1-8,10-12,14-22,31H,9,13,23H2/b22-17+.
What are the key properties of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one has a molecular weight of 503.05 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one is sourced from PubChem (CID 102456308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).