4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid

C18H11F3O5 — CID 53357171

IUPAC4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O
InChIInChI=1S/C18H11F3O5/c1-8-6-9(17(24)25)2-4-11(8)14-15(23)12-5-3-10(22)7-13(12)26-16(14)18(19,20)21/h2-7,22H,1H3,(H,24,25)
InChIKeyBOJHURJUTNFAKS-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.19
Rot. Bonds2

About 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid

4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid (PubChem CID 53357171) has the molecular formula C18H11F3O5 and a molecular weight of 364.28 g/mol. Its IUPAC name is 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid
PubChem CID53357171
Molecular FormulaC18H11F3O5
Molecular Weight364.28 g/mol
Exact Mass364.06
IUPAC Name4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O
InChIInChI=1S/C18H11F3O5/c1-8-6-9(17(24)25)2-4-11(8)14-15(23)12-5-3-10(22)7-13(12)26-16(14)18(19,20)21/h2-7,22H,1H3,(H,24,25)
InChIKeyBOJHURJUTNFAKS-UHFFFAOYSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid (CID 53357171) is 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O.
What is the InChIKey of 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid?
The InChIKey is BOJHURJUTNFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O5/c1-8-6-9(17(24)25)2-4-11(8)14-15(23)12-5-3-10(22)7-13(12)26-16(14)18(19,20)21/h2-7,22H,1H3,(H,24,25).
What are the key properties of 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid?
4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid has a molecular weight of 364.28 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 53357171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).