7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

C27H10F15NO4 — CID 167299945

IUPAC7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESO=C(c1c(O)c2ccc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2oc1=O)C(F)(F)F
InChIInChI=1S/C27H10F15NO4/c28-23(29,30)10-3-11(24(31,32)33)6-15(5-10)43(16-7-12(25(34,35)36)4-13(8-16)26(37,38)39)14-1-2-17-18(9-14)47-22(46)19(20(17)44)21(45)27(40,41)42/h1-9,44H
InChIKeyARGCBTNUAWMZOC-UHFFFAOYSA-N
MW697.35 g/mol
LogP9.79
Rot. Bonds4

About 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 167299945) has the molecular formula C27H10F15NO4 and a molecular weight of 697.35 g/mol. Its IUPAC name is 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID167299945
Molecular FormulaC27H10F15NO4
Molecular Weight697.35 g/mol
Exact Mass697.04
IUPAC Name7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESO=C(c1c(O)c2ccc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2oc1=O)C(F)(F)F
InChIInChI=1S/C27H10F15NO4/c28-23(29,30)10-3-11(24(31,32)33)6-15(5-10)43(16-7-12(25(34,35)36)4-13(8-16)26(37,38)39)14-1-2-17-18(9-14)47-22(46)19(20(17)44)21(45)27(40,41)42/h1-9,44H
InChIKeyARGCBTNUAWMZOC-UHFFFAOYSA-N
XLogP9.79
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.35
LogP ≤ 59.79
H-Bond Donors ≤ 51
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-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 167299945) is 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is O=C(c1c(O)c2ccc(N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2oc1=O)C(F)(F)F.
What is the InChIKey of 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is ARGCBTNUAWMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10F15NO4/c28-23(29,30)10-3-11(24(31,32)33)6-15(5-10)43(16-7-12(25(34,35)36)4-13(8-16)26(37,38)39)14-1-2-17-18(9-14)47-22(46)19(20(17)44)21(45)27(40,41)42/h1-9,44H.
What are the key properties of 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 697.35 g/mol, XLogP of 9.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 167299945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).