4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H22N2O5 — CID 54692789

IUPAC4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H22N2O5/c1-16-22(26(32)29(28(16)2)18-8-4-3-5-9-18)23(17-12-14-19(30)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,30-31H,1-2H3
InChIKeyXAIMEISVUBLUME-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.18
Rot. Bonds4

About 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54692789) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54692789
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H22N2O5/c1-16-22(26(32)29(28(16)2)18-8-4-3-5-9-18)23(17-12-14-19(30)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,30-31H,1-2H3
InChIKeyXAIMEISVUBLUME-UHFFFAOYSA-N
XLogP4.18
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
4-[(2-chlorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54681794
4-[(4-fluorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54681795
4-[(2,4-dichlorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692221
4-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692791
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2841660
{4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2-methoxyphenoxy}acetic acid
CID 54692794
4,4'-{[4-(prop-2-en-1-yloxy)phenyl]methanediyl}bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 3349800
4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54681793
4-[(4-bromophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692220
4-[(2,5-dimethoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692222
4-{(4-hydroxy-2-oxo-2H-chromen-3-yl)[4-(methylthio)phenyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692223

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54692789) is 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XAIMEISVUBLUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-22(26(32)29(28(16)2)18-8-4-3-5-9-18)23(17-12-14-19(30)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,30-31H,1-2H3.
What are the key properties of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 454.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54692789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).