3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid

C23H23Cl2FN2O9 — CID 168865259

IUPAC3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2Cl)c1Cl
InChIInChI=1S/C23H23Cl2FN2O9/c1-22(2,3)36-20(31)27(21(32)37-23(4,5)6)13-8-7-11(26)18(16(13)24)35-14-10-9-12(28(33)34)15(17(14)25)19(29)30/h7-10H,1-6H3,(H,29,30)
InChIKeyNIYNRQVPIBHIAD-UHFFFAOYSA-N
MW561.35 g/mol
LogP7.21
Rot. Bonds5

About 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid

3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid (PubChem CID 168865259) has the molecular formula C23H23Cl2FN2O9 and a molecular weight of 561.35 g/mol. Its IUPAC name is 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid
PubChem CID168865259
Molecular FormulaC23H23Cl2FN2O9
Molecular Weight561.35 g/mol
Exact Mass560.08
IUPAC Name3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2Cl)c1Cl
InChIInChI=1S/C23H23Cl2FN2O9/c1-22(2,3)36-20(31)27(21(32)37-23(4,5)6)13-8-7-11(26)18(16(13)24)35-14-10-9-12(28(33)34)15(17(14)25)19(29)30/h7-10H,1-6H3,(H,29,30)
InChIKeyNIYNRQVPIBHIAD-UHFFFAOYSA-N
XLogP7.21
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.35
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-chloro-6-nitrobenzoate
CID 165149983
methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate
CID 165149875
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171736036
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid?
The IUPAC name of 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid (CID 168865259) is 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid.
What is the SMILES notation for 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid?
The canonical SMILES for 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2Cl)c1Cl.
What is the InChIKey of 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid?
The InChIKey is NIYNRQVPIBHIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O9/c1-22(2,3)36-20(31)27(21(32)37-23(4,5)6)13-8-7-11(26)18(16(13)24)35-14-10-9-12(28(33)34)15(17(14)25)19(29)30/h7-10H,1-6H3,(H,29,30).
What are the key properties of 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid?
3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid has a molecular weight of 561.35 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid is sourced from PubChem (CID 168865259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).