7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one

C20H12F6O4 — CID 127032717

IUPAC7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C20H12F6O4/c1-10-4-18(28)30-17-8-14(2-3-15(10)17)29-9-16(27)11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h2-8H,9H2,1H3
InChIKeyLUSZVGWEKSQUHX-UHFFFAOYSA-N
MW430.30 g/mol
LogP5.40
Rot. Bonds4

About 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 127032717) has the molecular formula C20H12F6O4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID127032717
Molecular FormulaC20H12F6O4
Molecular Weight430.30 g/mol
Exact Mass430.06
IUPAC Name7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C20H12F6O4/c1-10-4-18(28)30-17-8-14(2-3-15(10)17)29-9-16(27)11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h2-8H,9H2,1H3
InChIKeyLUSZVGWEKSQUHX-UHFFFAOYSA-N
XLogP5.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.40
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 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one (CID 127032717) is 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is LUSZVGWEKSQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O4/c1-10-4-18(28)30-17-8-14(2-3-15(10)17)29-9-16(27)11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h2-8H,9H2,1H3.
What are the key properties of 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 430.30 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 127032717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).