ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate

C21H17ClF3NO7 — CID 151661373

IUPACethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
SMILESC=C(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)OC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C21H17ClF3NO7/c1-4-31-20(28)33-19(27)15-10-14(8-12(7-11(2)3)18(15)26(29)30)32-17-6-5-13(9-16(17)22)21(23,24)25/h5-6,8-10H,2,4,7H2,1,3H3
InChIKeyQWPMQGBFQKMJNX-UHFFFAOYSA-N
MW487.81 g/mol
LogP6.49
Rot. Bonds7

About ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate

ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate (PubChem CID 151661373) has the molecular formula C21H17ClF3NO7 and a molecular weight of 487.81 g/mol. Its IUPAC name is ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate.

Molecular Properties

Compound Nameethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
PubChem CID151661373
Molecular FormulaC21H17ClF3NO7
Molecular Weight487.81 g/mol
Exact Mass487.06
IUPAC Nameethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
SMILESC=C(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)OC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C21H17ClF3NO7/c1-4-31-20(28)33-19(27)15-10-14(8-12(7-11(2)3)18(15)26(29)30)32-17-6-5-13(9-16(17)22)21(23,24)25/h5-6,8-10H,2,4,7H2,1,3H3
InChIKeyQWPMQGBFQKMJNX-UHFFFAOYSA-N
XLogP6.49
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.81
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
CID 162227165
methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 70488428
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate
CID 54039400
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate?
The IUPAC name of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate (CID 151661373) is ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate.
What is the SMILES notation for ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate?
The canonical SMILES for ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate is C=C(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)OC(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate?
The InChIKey is QWPMQGBFQKMJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO7/c1-4-31-20(28)33-19(27)15-10-14(8-12(7-11(2)3)18(15)26(29)30)32-17-6-5-13(9-16(17)22)21(23,24)25/h5-6,8-10H,2,4,7H2,1,3H3.
What are the key properties of ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate?
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate has a molecular weight of 487.81 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate is sourced from PubChem (CID 151661373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).