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

C26H19F3N2O3 — CID 118725771

IUPAC7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H19F3N2O3/c1-33-22-13-9-17-10-14-23(32)34-25(17)24(22)20-15-21(31(30-20)19-5-3-2-4-6-19)16-7-11-18(12-8-16)26(27,28)29/h2-14,21H,15H2,1H3
InChIKeyYIVZEQZARRJFET-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.18
Rot. Bonds4

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

7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 118725771) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID118725771
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC Name7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H19F3N2O3/c1-33-22-13-9-17-10-14-23(32)34-25(17)24(22)20-15-21(31(30-20)19-5-3-2-4-6-19)16-7-11-18(12-8-16)26(27,28)29/h2-14,21H,15H2,1H3
InChIKeyYIVZEQZARRJFET-UHFFFAOYSA-N
XLogP6.18
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.18
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-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 118725771) is 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NN(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is YIVZEQZARRJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c1-33-22-13-9-17-10-14-23(32)34-25(17)24(22)20-15-21(31(30-20)19-5-3-2-4-6-19)16-7-11-18(12-8-16)26(27,28)29/h2-14,21H,15H2,1H3.
What are the key properties of 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 464.44 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 118725771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).