[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C18H17ClN2O6 — CID 40751132

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c1-12-3-2-4-14(9-12)26-8-7-20-17(22)11-27-18(23)15-10-13(19)5-6-16(15)21(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)
InChIKeyVEXYKJWIPGMMHK-UHFFFAOYSA-N
MW392.80 g/mol
LogP2.91
Rot. Bonds8

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 40751132) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID40751132
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c1-12-3-2-4-14(9-12)26-8-7-20-17(22)11-27-18(23)15-10-13(19)5-6-16(15)21(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)
InChIKeyVEXYKJWIPGMMHK-UHFFFAOYSA-N
XLogP2.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-chloro-2-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9484953
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970024
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487982
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 40751132) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is Cc1cccc(OCCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is VEXYKJWIPGMMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-12-3-2-4-14(9-12)26-8-7-20-17(22)11-27-18(23)15-10-13(19)5-6-16(15)21(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,22).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 40751132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).