(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate

C21H14FNO6 — CID 134144925

IUPAC(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOc1cc2ccc(=O)oc2cc1OC(=O)c1c(C)noc1-c1ccccc1F
InChIInChI=1S/C21H14FNO6/c1-11-19(20(29-23-11)13-5-3-4-6-14(13)22)21(25)28-17-10-15-12(9-16(17)26-2)7-8-18(24)27-15/h3-10H,1-2H3
InChIKeyROZPRYAKJIVBKO-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.12
Rot. Bonds4

About (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate

(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 134144925) has the molecular formula C21H14FNO6 and a molecular weight of 395.34 g/mol. Its IUPAC name is (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID134144925
Molecular FormulaC21H14FNO6
Molecular Weight395.34 g/mol
Exact Mass395.08
IUPAC Name(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOc1cc2ccc(=O)oc2cc1OC(=O)c1c(C)noc1-c1ccccc1F
InChIInChI=1S/C21H14FNO6/c1-11-19(20(29-23-11)13-5-3-4-6-14(13)22)21(25)28-17-10-15-12(9-16(17)26-2)7-8-18(24)27-15/h3-10H,1-2H3
InChIKeyROZPRYAKJIVBKO-UHFFFAOYSA-N
XLogP4.12
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate
CID 11484706
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 75498922
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
2-(6-methoxy-2-oxochromen-7-yl)oxy-N-phenylacetamide
CID 62707255
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
CID 54430844
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812992
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
5-(2-methoxyphenyl)-3-methyl-N-(2-pyridin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 46097081
ethyl 5-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 141465693

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate (CID 134144925) is (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate is COc1cc2ccc(=O)oc2cc1OC(=O)c1c(C)noc1-c1ccccc1F.
What is the InChIKey of (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ROZPRYAKJIVBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO6/c1-11-19(20(29-23-11)13-5-3-4-6-14(13)22)21(25)28-17-10-15-12(9-16(17)26-2)7-8-18(24)27-15/h3-10H,1-2H3.
What are the key properties of (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 395.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 134144925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).