2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C18H17ClN2O6 — CID 7877242

IUPAC2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(CCOC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-27-17(22)11-20-18(23)13-4-7-15(19)16(10-13)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyIKPCTWNMQIKINC-UHFFFAOYSA-N
MW392.80 g/mol
LogP2.77
Rot. Bonds8

About 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 7877242) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID7877242
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(CCOC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-27-17(22)11-20-18(23)13-4-7-15(19)16(10-13)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyIKPCTWNMQIKINC-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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'}

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Related Compounds

4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320538
2-(4-methoxyphenyl)ethyl 2-[(4-methylbenzoyl)amino]acetate
CID 42008768
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 7877242) is 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is COc1ccc(CCOC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is IKPCTWNMQIKINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-27-17(22)11-20-18(23)13-4-7-15(19)16(10-13)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23).
What are the key properties of 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 392.80 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7877242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).