[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate

C23H18ClNO6 — CID 3849977

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(Oc3c(Cl)cccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C23H18ClNO6/c1-14-9-10-15(2)18(11-14)21(26)13-30-23(27)16-5-3-6-17(12-16)31-22-19(24)7-4-8-20(22)25(28)29/h3-12H,13H2,1-2H3
InChIKeyAXWMRXXQVKXCHY-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.70
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate (PubChem CID 3849977) has the molecular formula C23H18ClNO6 and a molecular weight of 439.85 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate
PubChem CID3849977
Molecular FormulaC23H18ClNO6
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(Oc3c(Cl)cccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C23H18ClNO6/c1-14-9-10-15(2)18(11-14)21(26)13-30-23(27)16-5-3-6-17(12-16)31-22-19(24)7-4-8-20(22)25(28)29/h3-12H,13H2,1-2H3
InChIKeyAXWMRXXQVKXCHY-UHFFFAOYSA-N
XLogP5.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.70
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 9111307
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681082
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide
CID 2233892
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126186577
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803821
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate (CID 3849977) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(Oc3c(Cl)cccc3[N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate?
The InChIKey is AXWMRXXQVKXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO6/c1-14-9-10-15(2)18(11-14)21(26)13-30-23(27)16-5-3-6-17(12-16)31-22-19(24)7-4-8-20(22)25(28)29/h3-12H,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate has a molecular weight of 439.85 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate is sourced from PubChem (CID 3849977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).