[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

C23H17ClN2O8 — CID 29395314

IUPAC[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCOc1ccc(C(=O)NC(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17ClN2O8/c1-32-17-7-2-14(3-8-17)22(28)25-21(27)13-33-23(29)15-4-9-18(10-5-15)34-20-11-6-16(24)12-19(20)26(30)31/h2-12H,13H2,1H3,(H,25,27,28)
InChIKeyARJJEYDDPVCOII-UHFFFAOYSA-N
MW484.85 g/mol
LogP4.16
Rot. Bonds8

About [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 29395314) has the molecular formula C23H17ClN2O8 and a molecular weight of 484.85 g/mol. Its IUPAC name is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID29395314
Molecular FormulaC23H17ClN2O8
Molecular Weight484.85 g/mol
Exact Mass484.07
IUPAC Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCOc1ccc(C(=O)NC(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17ClN2O8/c1-32-17-7-2-14(3-8-17)22(28)25-21(27)13-33-23(29)15-4-9-18(10-5-15)34-20-11-6-16(24)12-19(20)26(30)31/h2-12H,13H2,1H3,(H,25,27,28)
InChIKeyARJJEYDDPVCOII-UHFFFAOYSA-N
XLogP4.16
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26918129
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
N'-[4-(4-chloro-2-nitrophenoxy)benzoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 26820570

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 29395314) is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is COc1ccc(C(=O)NC(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is ARJJEYDDPVCOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O8/c1-32-17-7-2-14(3-8-17)22(28)25-21(27)13-33-23(29)15-4-9-18(10-5-15)34-20-11-6-16(24)12-19(20)26(30)31/h2-12H,13H2,1H3,(H,25,27,28).
What are the key properties of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 484.85 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 29395314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).