[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C18H16BrClN2O7 — CID 35777615

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C18H16BrClN2O7/c1-3-28-17-12(19)6-10(7-15(17)27-2)18(24)29-9-16(23)21-14-8-11(22(25)26)4-5-13(14)20/h4-8H,3,9H2,1-2H3,(H,21,23)
InChIKeyVPOJDFRKALCERG-UHFFFAOYSA-N
MW487.69 g/mol
LogP4.21
Rot. Bonds8

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 35777615) has the molecular formula C18H16BrClN2O7 and a molecular weight of 487.69 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID35777615
Molecular FormulaC18H16BrClN2O7
Molecular Weight487.69 g/mol
Exact Mass485.98
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C18H16BrClN2O7/c1-3-28-17-12(19)6-10(7-15(17)27-2)18(24)29-9-16(23)21-14-8-11(22(25)26)4-5-13(14)20/h4-8H,3,9H2,1-2H3,(H,21,23)
InChIKeyVPOJDFRKALCERG-UHFFFAOYSA-N
XLogP4.21
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145743
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 17359240
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 35660599
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 42091719
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 35777615) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is VPOJDFRKALCERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O7/c1-3-28-17-12(19)6-10(7-15(17)27-2)18(24)29-9-16(23)21-14-8-11(22(25)26)4-5-13(14)20/h4-8H,3,9H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 487.69 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 35777615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).