[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate

C24H12F3N3O11 — CID 4073369

IUPAC[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12
InChIInChI=1S/C24H12F3N3O11/c1-11-18(40-23(32)15-7-4-13(29(35)36)10-17(15)30(37)38)9-8-16-19(31)21(22(24(25,26)27)41-20(11)16)39-14-5-2-12(3-6-14)28(33)34/h2-10H,1H3
InChIKeyVIVUFFCADCHVJS-UHFFFAOYSA-N
MW575.36 g/mol
LogP5.86
Rot. Bonds7

About [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate

[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate (PubChem CID 4073369) has the molecular formula C24H12F3N3O11 and a molecular weight of 575.36 g/mol. Its IUPAC name is [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate
PubChem CID4073369
Molecular FormulaC24H12F3N3O11
Molecular Weight575.36 g/mol
Exact Mass575.04
IUPAC Name[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12
InChIInChI=1S/C24H12F3N3O11/c1-11-18(40-23(32)15-7-4-13(29(35)36)10-17(15)30(37)38)9-8-16-19(31)21(22(24(25,26)27)41-20(11)16)39-14-5-2-12(3-6-14)28(33)34/h2-10H,1H3
InChIKeyVIVUFFCADCHVJS-UHFFFAOYSA-N
XLogP5.86
TPSA195.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate
CID 2311362
[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1386919
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
CID 1324253
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23907734
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2321137
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
chloryl 2,4-dinitrobenzoate
CID 141207140
amino 2,4-dinitrobenzoate
CID 171789666

Frequently Asked Questions

What is the IUPAC name of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate?
The IUPAC name of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate (CID 4073369) is [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate.
What is the SMILES notation for [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate?
The canonical SMILES for [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate is Cc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12.
What is the InChIKey of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate?
The InChIKey is VIVUFFCADCHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F3N3O11/c1-11-18(40-23(32)15-7-4-13(29(35)36)10-17(15)30(37)38)9-8-16-19(31)21(22(24(25,26)27)41-20(11)16)39-14-5-2-12(3-6-14)28(33)34/h2-10H,1H3.
What are the key properties of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate?
[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate has a molecular weight of 575.36 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate is sourced from PubChem (CID 4073369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).