7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

C26H22N2O3 — CID 118725770

IUPAC7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(c2ccccc2)C(c2ccc(C)cc2)C1
InChIInChI=1S/C26H22N2O3/c1-17-8-10-18(11-9-17)22-16-21(27-28(22)20-6-4-3-5-7-20)25-23(30-2)14-12-19-13-15-24(29)31-26(19)25/h3-15,22H,16H2,1-2H3
InChIKeyQPCDCQAEXVFMEX-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.47
Rot. Bonds4

About 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 118725770) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID118725770
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(c2ccccc2)C(c2ccc(C)cc2)C1
InChIInChI=1S/C26H22N2O3/c1-17-8-10-18(11-9-17)22-16-21(27-28(22)20-6-4-3-5-7-20)25-23(30-2)14-12-19-13-15-24(29)31-26(19)25/h3-15,22H,16H2,1-2H3
InChIKeyQPCDCQAEXVFMEX-UHFFFAOYSA-N
XLogP5.47
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 118725770) is 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NN(c2ccccc2)C(c2ccc(C)cc2)C1.
What is the InChIKey of 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is QPCDCQAEXVFMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-17-8-10-18(11-9-17)22-16-21(27-28(22)20-6-4-3-5-7-20)25-23(30-2)14-12-19-13-15-24(29)31-26(19)25/h3-15,22H,16H2,1-2H3.
What are the key properties of 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 410.47 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 118725770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).