3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one

C26H21F3O4 — CID 167478961

IUPAC3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one
SMILESCc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C(C)C)cc2)c2ccccc2oc1=O
InChIInChI=1S/C26H21F3O4/c1-15(2)17-8-10-18(11-9-17)31-24-21-6-4-5-7-22(21)32-25(30)23(24)20-13-12-19(14-16(20)3)33-26(27,28)29/h4-15H,1-3H3
InChIKeyKZXJISVLJNLWCL-UHFFFAOYSA-N
MW454.44 g/mol
LogP7.58
Rot. Bonds5

About 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one

3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one (PubChem CID 167478961) has the molecular formula C26H21F3O4 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one.

Molecular Properties

Compound Name3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one
PubChem CID167478961
Molecular FormulaC26H21F3O4
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one
SMILESCc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C(C)C)cc2)c2ccccc2oc1=O
InChIInChI=1S/C26H21F3O4/c1-15(2)17-8-10-18(11-9-17)31-24-21-6-4-5-7-22(21)32-25(30)23(24)20-13-12-19(14-16(20)3)33-26(27,28)29/h4-15H,1-3H3
InChIKeyKZXJISVLJNLWCL-UHFFFAOYSA-N
XLogP7.58
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one?
The IUPAC name of 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one (CID 167478961) is 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one.
What is the SMILES notation for 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one?
The canonical SMILES for 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one is Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C(C)C)cc2)c2ccccc2oc1=O.
What is the InChIKey of 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one?
The InChIKey is KZXJISVLJNLWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4/c1-15(2)17-8-10-18(11-9-17)31-24-21-6-4-5-7-22(21)32-25(30)23(24)20-13-12-19(14-16(20)3)33-26(27,28)29/h4-15H,1-3H3.
What are the key properties of 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one?
3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one has a molecular weight of 454.44 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one is sourced from PubChem (CID 167478961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).