2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate

C25H21ClN2O6 — CID 42445805

IUPAC2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCCOc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C25H21ClN2O6/c1-31-22-13-19(25(30)34-12-11-33-17-9-7-16(15-27)8-10-17)21(14-23(22)32-2)28-24(29)18-5-3-4-6-20(18)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)
InChIKeyQXXXFNQVCBVPEA-UHFFFAOYSA-N
MW480.90 g/mol
LogP4.72
Rot. Bonds9

About 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate

2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate (PubChem CID 42445805) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
PubChem CID42445805
Molecular FormulaC25H21ClN2O6
Molecular Weight480.90 g/mol
Exact Mass480.11
IUPAC Name2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCCOc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C25H21ClN2O6/c1-31-22-13-19(25(30)34-12-11-33-17-9-7-16(15-27)8-10-17)21(14-23(22)32-2)28-24(29)18-5-3-4-6-20(18)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)
InChIKeyQXXXFNQVCBVPEA-UHFFFAOYSA-N
XLogP4.72
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 31409809
(2-benzamido-2-oxoethyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445765
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42990147
2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311311
[2-(2-ethylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445888
[2-(dibenzylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 4844887
[2-(N-ethylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445917
N-(4-amino-5-methoxy-2-methylphenyl)-2-chlorobenzamide
CID 70635725
2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 31133315
2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate
CID 27988560
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate (CID 42445805) is 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCCOc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is QXXXFNQVCBVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-31-22-13-19(25(30)34-12-11-33-17-9-7-16(15-27)8-10-17)21(14-23(22)32-2)28-24(29)18-5-3-4-6-20(18)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate?
2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 480.90 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 42445805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).