4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid

C19H14F2O5 — CID 53357241

IUPAC4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid
SMILESCCC(F)(F)c1oc2cc(O)ccc2c(=O)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14F2O5/c1-2-19(20,21)17-15(10-3-5-11(6-4-10)18(24)25)16(23)13-8-7-12(22)9-14(13)26-17/h3-9,22H,2H2,1H3,(H,24,25)
InChIKeyXOAUDFMGLMSLTB-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.37
Rot. Bonds4

About 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid

4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid (PubChem CID 53357241) has the molecular formula C19H14F2O5 and a molecular weight of 360.31 g/mol. Its IUPAC name is 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid
PubChem CID53357241
Molecular FormulaC19H14F2O5
Molecular Weight360.31 g/mol
Exact Mass360.08
IUPAC Name4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid
SMILESCCC(F)(F)c1oc2cc(O)ccc2c(=O)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14F2O5/c1-2-19(20,21)17-15(10-3-5-11(6-4-10)18(24)25)16(23)13-8-7-12(22)9-14(13)26-17/h3-9,22H,2H2,1H3,(H,24,25)
InChIKeyXOAUDFMGLMSLTB-UHFFFAOYSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]benzamide
CID 53357309
4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid
CID 53357171
3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 86714338
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
3-(4-chlorophenyl)-7-hydroxy-2-pentan-3-ylchromen-4-one
CID 11660182
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
2-chloro-3-(4-chlorophenyl)-7-hydroxychromen-4-one
CID 175439697
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307
7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one
CID 7140127
7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)chromen-4-one
CID 5418018
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
methyl 4-[2-(7-hydroxy-4-oxo-3-phenylchromen-2-yl)ethenyl]benzoate
CID 6812295

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid (CID 53357241) is 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid is CCC(F)(F)c1oc2cc(O)ccc2c(=O)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid?
The InChIKey is XOAUDFMGLMSLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O5/c1-2-19(20,21)17-15(10-3-5-11(6-4-10)18(24)25)16(23)13-8-7-12(22)9-14(13)26-17/h3-9,22H,2H2,1H3,(H,24,25).
What are the key properties of 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid?
4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid has a molecular weight of 360.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-difluoropropyl)-7-hydroxy-4-oxochromen-3-yl]benzoic acid is sourced from PubChem (CID 53357241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).