7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one

C18H13F3O3 — CID 913072

IUPAC7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESCc1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
InChIInChI=1S/C18H13F3O3/c1-11-2-4-12(5-3-11)10-23-13-6-7-14-15(18(19,20)21)9-17(22)24-16(14)8-13/h2-9H,10H2,1H3
InChIKeyNGCHEQXRYSBMNE-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.70
Rot. Bonds3

About 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one

7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 913072) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID913072
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Name7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESCc1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
InChIInChI=1S/C18H13F3O3/c1-11-2-4-12(5-3-11)10-23-13-6-7-14-15(18(19,20)21)9-17(22)24-16(14)8-13/h2-9H,10H2,1H3
InChIKeyNGCHEQXRYSBMNE-UHFFFAOYSA-N
XLogP4.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (CID 913072) is 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is Cc1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1.
What is the InChIKey of 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is NGCHEQXRYSBMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3/c1-11-2-4-12(5-3-11)10-23-13-6-7-14-15(18(19,20)21)9-17(22)24-16(14)8-13/h2-9H,10H2,1H3.
What are the key properties of 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 334.29 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 913072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).