3-acetamidopropyl 4-chloro-2-methoxybenzoate

C13H16ClNO4 — CID 60598323

IUPAC3-acetamidopropyl 4-chloro-2-methoxybenzoate
SMILESCOc1cc(Cl)ccc1C(=O)OCCCNC(C)=O
InChIInChI=1S/C13H16ClNO4/c1-9(16)15-6-3-7-19-13(17)11-5-4-10(14)8-12(11)18-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyUXKUMNXCUXAQCX-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.03
Rot. Bonds6

About 3-acetamidopropyl 4-chloro-2-methoxybenzoate

3-acetamidopropyl 4-chloro-2-methoxybenzoate (PubChem CID 60598323) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-acetamidopropyl 4-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name3-acetamidopropyl 4-chloro-2-methoxybenzoate
PubChem CID60598323
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-acetamidopropyl 4-chloro-2-methoxybenzoate
SMILESCOc1cc(Cl)ccc1C(=O)OCCCNC(C)=O
InChIInChI=1S/C13H16ClNO4/c1-9(16)15-6-3-7-19-13(17)11-5-4-10(14)8-12(11)18-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyUXKUMNXCUXAQCX-UHFFFAOYSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetamidopropyl 4-chloro-2-methoxybenzoate 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

2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
2-methoxyethyl 4-chloro-2-hydroperoxybenzoate;vanadium
CID 150366531
pyridin-2-ylmethyl 4-chloro-2-methoxybenzoate
CID 60598324
4-chloro-2-methoxybenzamide
CID 19741766
N-(2-amino-2-oxoethyl)-4-chloro-2-methoxybenzamide
CID 63362049
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 62498440
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
3-hydroxypropyl 2,4-dimethoxybenzoate
CID 116863011
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl 4-chloro-2-methoxybenzoate?
The IUPAC name of 3-acetamidopropyl 4-chloro-2-methoxybenzoate (CID 60598323) is 3-acetamidopropyl 4-chloro-2-methoxybenzoate.
What is the SMILES notation for 3-acetamidopropyl 4-chloro-2-methoxybenzoate?
The canonical SMILES for 3-acetamidopropyl 4-chloro-2-methoxybenzoate is COc1cc(Cl)ccc1C(=O)OCCCNC(C)=O.
What is the InChIKey of 3-acetamidopropyl 4-chloro-2-methoxybenzoate?
The InChIKey is UXKUMNXCUXAQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(16)15-6-3-7-19-13(17)11-5-4-10(14)8-12(11)18-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-acetamidopropyl 4-chloro-2-methoxybenzoate?
3-acetamidopropyl 4-chloro-2-methoxybenzoate has a molecular weight of 285.73 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 4-chloro-2-methoxybenzoate is sourced from PubChem (CID 60598323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).