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

C24H12ClF3N2O9 — CID 2311362

IUPAC[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate
SMILESCc1c(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12
InChIInChI=1S/C24H12ClF3N2O9/c1-11-18(38-23(32)12-2-8-16(25)17(10-12)30(35)36)9-7-15-19(31)21(22(24(26,27)28)39-20(11)15)37-14-5-3-13(4-6-14)29(33)34/h2-10H,1H3
InChIKeyJFARQHXVKYMGKL-UHFFFAOYSA-N
MW564.81 g/mol
LogP6.60
Rot. Bonds6

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

[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate (PubChem CID 2311362) has the molecular formula C24H12ClF3N2O9 and a molecular weight of 564.81 g/mol. Its IUPAC name is [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate
PubChem CID2311362
Molecular FormulaC24H12ClF3N2O9
Molecular Weight564.81 g/mol
Exact Mass564.02
IUPAC Name[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate
SMILESCc1c(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12
InChIInChI=1S/C24H12ClF3N2O9/c1-11-18(38-23(32)12-2-8-16(25)17(10-12)30(35)36)9-7-15-19(31)21(22(24(26,27)28)39-20(11)15)37-14-5-3-13(4-6-14)29(33)34/h2-10H,1H3
InChIKeyJFARQHXVKYMGKL-UHFFFAOYSA-N
XLogP6.60
TPSA152.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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] 2,4-dinitrobenzoate
CID 4073369
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
CID 1324253
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23907734
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757

Frequently Asked Questions

What is the IUPAC name of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate (CID 2311362) is [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate is Cc1c(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)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] 4-chloro-3-nitrobenzoate?
The InChIKey is JFARQHXVKYMGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF3N2O9/c1-11-18(38-23(32)12-2-8-16(25)17(10-12)30(35)36)9-7-15-19(31)21(22(24(26,27)28)39-20(11)15)37-14-5-3-13(4-6-14)29(33)34/h2-10H,1H3.
What are the key properties of [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate?
[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 564.81 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2311362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).