methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate

C24H22FN3O7 — CID 126603200

IUPACmethyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate
SMILESCCOCOc1c(-c2ncnn2C)oc2cc(C(=O)OC)cc(OCc3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H22FN3O7/c1-4-32-13-34-21-20(29)19-17(33-11-14-5-7-16(25)8-6-14)9-15(24(30)31-3)10-18(19)35-22(21)23-26-12-27-28(23)2/h5-10,12H,4,11,13H2,1-3H3
InChIKeyDJJITWZAGAKZLW-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.47
Rot. Bonds9

About methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate

methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate (PubChem CID 126603200) has the molecular formula C24H22FN3O7 and a molecular weight of 483.45 g/mol. Its IUPAC name is methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate
PubChem CID126603200
Molecular FormulaC24H22FN3O7
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Namemethyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate
SMILESCCOCOc1c(-c2ncnn2C)oc2cc(C(=O)OC)cc(OCc3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H22FN3O7/c1-4-32-13-34-21-20(29)19-17(33-11-14-5-7-16(25)8-6-14)9-15(24(30)31-3)10-18(19)35-22(21)23-26-12-27-28(23)2/h5-10,12H,4,11,13H2,1-3H3
InChIKeyDJJITWZAGAKZLW-UHFFFAOYSA-N
XLogP3.47
TPSA114.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate?
The IUPAC name of methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate (CID 126603200) is methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate.
What is the SMILES notation for methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate?
The canonical SMILES for methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate is CCOCOc1c(-c2ncnn2C)oc2cc(C(=O)OC)cc(OCc3ccc(F)cc3)c2c1=O.
What is the InChIKey of methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate?
The InChIKey is DJJITWZAGAKZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O7/c1-4-32-13-34-21-20(29)19-17(33-11-14-5-7-16(25)8-6-14)9-15(24(30)31-3)10-18(19)35-22(21)23-26-12-27-28(23)2/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate?
methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxymethoxy)-5-[(4-fluorophenyl)methoxy]-2-(2-methyl-1,2,4-triazol-3-yl)-4-oxochromene-7-carboxylate is sourced from PubChem (CID 126603200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).