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

C28H24N2O6 — CID 54692791

IUPAC4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C28H24N2O6/c1-16-23(27(33)30(29(16)2)18-9-5-4-6-10-18)24(17-13-14-20(31)22(15-17)35-3)25-26(32)19-11-7-8-12-21(19)36-28(25)34/h4-15,24,31-32H,1-3H3
InChIKeyIYUMJUKYTCLBDP-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.19
Rot. Bonds5

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

4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54692791) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54692791
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C28H24N2O6/c1-16-23(27(33)30(29(16)2)18-9-5-4-6-10-18)24(17-13-14-20(31)22(15-17)35-3)25-26(32)19-11-7-8-12-21(19)36-28(25)34/h4-15,24,31-32H,1-3H3
InChIKeyIYUMJUKYTCLBDP-UHFFFAOYSA-N
XLogP4.19
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4'-[(3,4-dimethoxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2834122
4,4'-[(2-hydroxy-3-methoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 2885461
4,4'-[(3-ethoxy-4-hydroxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 3130773
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-4,6-dihydro-2H-pyrano[3,2-c]quinoline-2,5(3H)-dione
CID 4904330
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-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692789
3-[5-(4-ethoxy-3-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-2H-chromen-2-one
CID 135460517
{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-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(2,3,4-trimethoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 3114154
4,4'-[(3-ethoxy-2-methoxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 15991300
4,4'-[(3-hydroxy-4-methoxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 15991301

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54692791) is 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IYUMJUKYTCLBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-16-23(27(33)30(29(16)2)18-9-5-4-6-10-18)24(17-13-14-20(31)22(15-17)35-3)25-26(32)19-11-7-8-12-21(19)36-28(25)34/h4-15,24,31-32H,1-3H3.
What are the key properties of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 484.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54692791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).