2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate

C18H20N2O5 — CID 7684598

IUPAC2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1ccccc1OCCOC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H20N2O5/c1-13-6-4-5-7-17(13)24-10-11-25-18(21)15-12-14(20(22)23)8-9-16(15)19(2)3/h4-9,12H,10-11H2,1-3H3
InChIKeyHFGYKUKVHHWVIL-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.21
Rot. Bonds7

About 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate

2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684598) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684598
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1ccccc1OCCOC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H20N2O5/c1-13-6-4-5-7-17(13)24-10-11-25-18(21)15-12-14(20(22)23)8-9-16(15)19(2)3/h4-9,12H,10-11H2,1-3H3
InChIKeyHFGYKUKVHHWVIL-UHFFFAOYSA-N
XLogP3.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797114
2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797112
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684829
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
CID 39951684
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate (CID 7684598) is 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate is Cc1ccccc1OCCOC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is HFGYKUKVHHWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-13-6-4-5-7-17(13)24-10-11-25-18(21)15-12-14(20(22)23)8-9-16(15)19(2)3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate?
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 344.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).