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

C29H26N2O6 — CID 54692222

IUPAC4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(OC)c(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C29H26N2O6/c1-17-24(28(33)31(30(17)2)18-10-6-5-7-11-18)25(21-16-19(35-3)14-15-22(21)36-4)26-27(32)20-12-8-9-13-23(20)37-29(26)34/h5-16,25,32H,1-4H3
InChIKeySMEJCEVWZXVCJN-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.49
Rot. Bonds6

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

4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54692222) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54692222
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(OC)c(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C29H26N2O6/c1-17-24(28(33)31(30(17)2)18-10-6-5-7-11-18)25(21-16-19(35-3)14-15-22(21)36-4)26-27(32)20-12-8-9-13-23(20)37-29(26)34/h5-16,25,32H,1-4H3
InChIKeySMEJCEVWZXVCJN-UHFFFAOYSA-N
XLogP4.49
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54692222) is 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc(OC)c(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SMEJCEVWZXVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-17-24(28(33)31(30(17)2)18-10-6-5-7-11-18)25(21-16-19(35-3)14-15-22(21)36-4)26-27(32)20-12-8-9-13-23(20)37-29(26)34/h5-16,25,32H,1-4H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 498.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54692222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).