4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one

C17H10F3NO3 — CID 135460928

IUPAC4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-13-15(22)12-6-1-2-7-14(12)24-16(13)23/h1-9,22H/b21-9+
InChIKeyBESSHVAHXFUSAW-ZVBGSRNCSA-N
MW333.27 g/mol
LogP4.27
Rot. Bonds2

About 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one

4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one (PubChem CID 135460928) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
PubChem CID135460928
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-13-15(22)12-6-1-2-7-14(12)24-16(13)23/h1-9,22H/b21-9+
InChIKeyBESSHVAHXFUSAW-ZVBGSRNCSA-N
XLogP4.27
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
4-hydroxy-3-(quinoxalin-6-yliminomethyl)chromen-2-one
CID 137251028
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
CID 135638599
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
CID 135415446
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
CID 872788
4-hydroxy-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]iminomethyl]chromen-2-one
CID 137251008
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2398465

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one (CID 135460928) is 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one is O=c1oc2ccccc2c(O)c1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one?
The InChIKey is BESSHVAHXFUSAW-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-13-15(22)12-6-1-2-7-14(12)24-16(13)23/h1-9,22H/b21-9+.
What are the key properties of 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one?
4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one has a molecular weight of 333.27 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one is sourced from PubChem (CID 135460928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).