(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate

C18H13FO6 — CID 11484706

IUPAC(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate
SMILESCOc1cc2cc(OC(=O)c3ccccc3F)c(=O)oc2cc1OC
InChIInChI=1S/C18H13FO6/c1-22-14-7-10-8-16(18(21)24-13(10)9-15(14)23-2)25-17(20)11-5-3-4-6-12(11)19/h3-9H,1-2H3
InChIKeyNZIQVXUBQMFATP-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.17
Rot. Bonds4

About (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate

(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate (PubChem CID 11484706) has the molecular formula C18H13FO6 and a molecular weight of 344.29 g/mol. Its IUPAC name is (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate.

Molecular Properties

Compound Name(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate
PubChem CID11484706
Molecular FormulaC18H13FO6
Molecular Weight344.29 g/mol
Exact Mass344.07
IUPAC Name(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate
SMILESCOc1cc2cc(OC(=O)c3ccccc3F)c(=O)oc2cc1OC
InChIInChI=1S/C18H13FO6/c1-22-14-7-10-8-16(18(21)24-13(10)9-15(14)23-2)25-17(20)11-5-3-4-6-12(11)19/h3-9H,1-2H3
InChIKeyNZIQVXUBQMFATP-UHFFFAOYSA-N
XLogP3.17
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
CID 129041798
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate
CID 7775102
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 134144925
7-benzoyl-3-methoxychromen-2-one
CID 174796943
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
(2-bromo-4-methylphenyl) 2-fluorobenzoate
CID 23011824

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate?
The IUPAC name of (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate (CID 11484706) is (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate.
What is the SMILES notation for (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate?
The canonical SMILES for (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate is COc1cc2cc(OC(=O)c3ccccc3F)c(=O)oc2cc1OC.
What is the InChIKey of (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate?
The InChIKey is NZIQVXUBQMFATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO6/c1-22-14-7-10-8-16(18(21)24-13(10)9-15(14)23-2)25-17(20)11-5-3-4-6-12(11)19/h3-9H,1-2H3.
What are the key properties of (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate?
(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate has a molecular weight of 344.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate is sourced from PubChem (CID 11484706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).