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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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).