butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate

C21H23ClN2O6 — CID 24590767

IUPACbutyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)cc1
InChIInChI=1S/C21H23ClN2O6/c1-3-4-9-29-21(27)13-5-7-15(8-6-13)24-20(26)14-10-16(22)19(17(11-14)28-2)30-12-18(23)25/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyAVAMBXMIJOBEER-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.42
Rot. Bonds10

About butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate

butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate (PubChem CID 24590767) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate
PubChem CID24590767
Molecular FormulaC21H23ClN2O6
Molecular Weight434.88 g/mol
Exact Mass434.12
IUPAC Namebutyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)cc1
InChIInChI=1S/C21H23ClN2O6/c1-3-4-9-29-21(27)13-5-7-15(8-6-13)24-20(26)14-10-16(22)19(17(11-14)28-2)30-12-18(23)25/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyAVAMBXMIJOBEER-UHFFFAOYSA-N
XLogP3.42
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 55893304
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
4-(2-amino-2-oxoethoxy)-N-[4-(3-amino-3-oxopropoxy)phenyl]-3-chloro-5-methoxybenzamide
CID 55840241
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
4-(2-amino-2-oxoethoxy)-3-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methoxybenzamide
CID 24612595
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55492038
4-butoxy-3-chloro-5-methoxy-N-(4-phenylphenyl)benzamide
CID 7969022
N-(3-amino-4-methoxyphenyl)-4-butoxy-3-chloro-5-methoxybenzamide;hydrochloride
CID 119420177
4-butoxy-3-chloro-N-[4-(difluoromethoxy)phenyl]-5-methoxybenzamide
CID 18266478
N-[4-(carbamoylamino)phenyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 33150673
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate (CID 24590767) is butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)cc1.
What is the InChIKey of butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate?
The InChIKey is AVAMBXMIJOBEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6/c1-3-4-9-29-21(27)13-5-7-15(8-6-13)24-20(26)14-10-16(22)19(17(11-14)28-2)30-12-18(23)25/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate?
butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate has a molecular weight of 434.88 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate is sourced from PubChem (CID 24590767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).