2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid

C18H18F2N2O7 — CID 88822775

IUPAC2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid
SMILESCc1c(Nc2ccccc2C(=O)O)cc([N+](=O)[O-])c(OCC(O)CO)c1C(F)F
InChIInChI=1S/C18H18F2N2O7/c1-9-13(21-12-5-3-2-4-11(12)18(25)26)6-14(22(27)28)16(15(9)17(19)20)29-8-10(24)7-23/h2-6,10,17,21,23-24H,7-8H2,1H3,(H,25,26)
InChIKeyNAVIQBQHPUOEJB-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.01
Rot. Bonds9

About 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid

2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid (PubChem CID 88822775) has the molecular formula C18H18F2N2O7 and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid
PubChem CID88822775
Molecular FormulaC18H18F2N2O7
Molecular Weight412.35 g/mol
Exact Mass412.11
IUPAC Name2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid
SMILESCc1c(Nc2ccccc2C(=O)O)cc([N+](=O)[O-])c(OCC(O)CO)c1C(F)F
InChIInChI=1S/C18H18F2N2O7/c1-9-13(21-12-5-3-2-4-11(12)18(25)26)6-14(22(27)28)16(15(9)17(19)20)29-8-10(24)7-23/h2-6,10,17,21,23-24H,7-8H2,1H3,(H,25,26)
InChIKeyNAVIQBQHPUOEJB-UHFFFAOYSA-N
XLogP3.01
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
CID 98526993
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797
2-(2-methoxy-6-nitroanilino)benzoic acid
CID 121004512
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
CID 610738
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-[1-(2-nitrophenyl)ethylamino]benzoic acid
CID 43139514
2-(2-nitroanilino)-4-phenylbenzoic acid
CID 68959849
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid?
The IUPAC name of 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid (CID 88822775) is 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid is Cc1c(Nc2ccccc2C(=O)O)cc([N+](=O)[O-])c(OCC(O)CO)c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid?
The InChIKey is NAVIQBQHPUOEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O7/c1-9-13(21-12-5-3-2-4-11(12)18(25)26)6-14(22(27)28)16(15(9)17(19)20)29-8-10(24)7-23/h2-6,10,17,21,23-24H,7-8H2,1H3,(H,25,26).
What are the key properties of 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid?
2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid has a molecular weight of 412.35 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-(2,3-dihydroxypropoxy)-2-methyl-5-nitroanilino]benzoic acid is sourced from PubChem (CID 88822775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).