[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate

C22H18ClFN2O5 — CID 58863363

IUPAC[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate
SMILESCc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)Oc2cccc(CO[N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18ClFN2O5/c1-14-8-9-20(25-22-18(23)6-3-7-19(22)24)16(10-14)12-21(27)31-17-5-2-4-15(11-17)13-30-26(28)29/h2-11,25H,12-13H2,1H3
InChIKeyAIQNSJPNWUKZIF-UHFFFAOYSA-N
MW444.85 g/mol
LogP5.39
Rot. Bonds8

About [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate

[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate (PubChem CID 58863363) has the molecular formula C22H18ClFN2O5 and a molecular weight of 444.85 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate
PubChem CID58863363
Molecular FormulaC22H18ClFN2O5
Molecular Weight444.85 g/mol
Exact Mass444.09
IUPAC Name[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate
SMILESCc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)Oc2cccc(CO[N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18ClFN2O5/c1-14-8-9-20(25-22-18(23)6-3-7-19(22)24)16(10-14)12-21(27)31-17-5-2-4-15(11-17)13-30-26(28)29/h2-11,25H,12-13H2,1H3
InChIKeyAIQNSJPNWUKZIF-UHFFFAOYSA-N
XLogP5.39
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.85
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

phenyl 2-[2-(2-chloro-6-fluoroanilino)-5-phenylphenyl]acetate
CID 142698564
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082
2-[2-(2-chloro-6-fluoroanilino)-4-methylphenyl]acetic acid
CID 57434772
(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749854
2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid
CID 46214681
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
2,6-dichloro-N-(2-fluoro-5-methylphenyl)aniline
CID 56618086
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
CID 145476903
phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 18615646
1-(2-chloro-6-fluorophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108896680

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate (CID 58863363) is [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate is Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)Oc2cccc(CO[N+](=O)[O-])c2)c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate?
The InChIKey is AIQNSJPNWUKZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O5/c1-14-8-9-20(25-22-18(23)6-3-7-19(22)24)16(10-14)12-21(27)31-17-5-2-4-15(11-17)13-30-26(28)29/h2-11,25H,12-13H2,1H3.
What are the key properties of [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate?
[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate has a molecular weight of 444.85 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate is sourced from PubChem (CID 58863363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).