4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile

C25H12F3N3O4 — CID 167299982

IUPAC4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(O)c(C(=O)C(F)(F)F)c(=O)oc3c2)cc1
InChIInChI=1S/C25H12F3N3O4/c26-25(27,28)23(33)21-22(32)19-10-9-18(11-20(19)35-24(21)34)31(16-5-1-14(12-29)2-6-16)17-7-3-15(13-30)4-8-17/h1-11,32H
InChIKeyCDGQRLKKQOUGEW-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.46
Rot. Bonds4

About 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile

4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile (PubChem CID 167299982) has the molecular formula C25H12F3N3O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile
PubChem CID167299982
Molecular FormulaC25H12F3N3O4
Molecular Weight475.38 g/mol
Exact Mass475.08
IUPAC Name4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(O)c(C(=O)C(F)(F)F)c(=O)oc3c2)cc1
InChIInChI=1S/C25H12F3N3O4/c26-25(27,28)23(33)21-22(32)19-10-9-18(11-20(19)35-24(21)34)31(16-5-1-14(12-29)2-6-16)17-7-3-15(13-30)4-8-17/h1-11,32H
InChIKeyCDGQRLKKQOUGEW-UHFFFAOYSA-N
XLogP5.46
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile (CID 167299982) is 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(O)c(C(=O)C(F)(F)F)c(=O)oc3c2)cc1.
What is the InChIKey of 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile?
The InChIKey is CDGQRLKKQOUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F3N3O4/c26-25(27,28)23(33)21-22(32)19-10-9-18(11-20(19)35-24(21)34)31(16-5-1-14(12-29)2-6-16)17-7-3-15(13-30)4-8-17/h1-11,32H.
What are the key properties of 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile?
4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile has a molecular weight of 475.38 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile is sourced from PubChem (CID 167299982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).