(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate

C17H7F5O4 — CID 160867632

IUPAC(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate
SMILESCc1c(F)c(F)c(F)c(F)c1OC(=O)c1coc2cc(F)ccc2c1=O
InChIInChI=1S/C17H7F5O4/c1-6-11(19)12(20)13(21)14(22)16(6)26-17(24)9-5-25-10-4-7(18)2-3-8(10)15(9)23/h2-5H,1H3
InChIKeyFKAHIJBNRRODFQ-UHFFFAOYSA-N
MW370.23 g/mol
LogP4.02
Rot. Bonds2

About (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate

(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate (PubChem CID 160867632) has the molecular formula C17H7F5O4 and a molecular weight of 370.23 g/mol. Its IUPAC name is (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate
PubChem CID160867632
Molecular FormulaC17H7F5O4
Molecular Weight370.23 g/mol
Exact Mass370.03
IUPAC Name(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate
SMILESCc1c(F)c(F)c(F)c(F)c1OC(=O)c1coc2cc(F)ccc2c1=O
InChIInChI=1S/C17H7F5O4/c1-6-11(19)12(20)13(21)14(22)16(6)26-17(24)9-5-25-10-4-7(18)2-3-8(10)15(9)23/h2-5H,1H3
InChIKeyFKAHIJBNRRODFQ-UHFFFAOYSA-N
XLogP4.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
3-(4-fluorobenzoyl)-7-methylchromen-4-one
CID 775952
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
3-(4-fluoro-2-methylphenyl)-7-hydroxychromen-4-one
CID 71483517
6-fluoro-3-(methoxymethyl)-1-benzofuran
CID 117177694
tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
CID 130116518
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977
ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate
CID 23288064
6-fluoro-1-benzofuran-3-carbaldehyde
CID 82414998

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate?
The IUPAC name of (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate (CID 160867632) is (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate.
What is the SMILES notation for (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate?
The canonical SMILES for (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate is Cc1c(F)c(F)c(F)c(F)c1OC(=O)c1coc2cc(F)ccc2c1=O.
What is the InChIKey of (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate?
The InChIKey is FKAHIJBNRRODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F5O4/c1-6-11(19)12(20)13(21)14(22)16(6)26-17(24)9-5-25-10-4-7(18)2-3-8(10)15(9)23/h2-5H,1H3.
What are the key properties of (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate?
(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate has a molecular weight of 370.23 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate is sourced from PubChem (CID 160867632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).