4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid

C17H22ClNO6 — CID 120542934

IUPAC4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCOc1c(Cl)cc(C(=O)NCC2(C(=O)O)CCOCC2)cc1OC
InChIInChI=1S/C17H22ClNO6/c1-3-25-14-12(18)8-11(9-13(14)23-2)15(20)19-10-17(16(21)22)4-6-24-7-5-17/h8-9H,3-7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAXJZYTQCRHEZDP-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.36
Rot. Bonds7

About 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542934) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542934
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Name4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCOc1c(Cl)cc(C(=O)NCC2(C(=O)O)CCOCC2)cc1OC
InChIInChI=1S/C17H22ClNO6/c1-3-25-14-12(18)8-11(9-13(14)23-2)15(20)19-10-17(16(21)22)4-6-24-7-5-17/h8-9H,3-7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAXJZYTQCRHEZDP-UHFFFAOYSA-N
XLogP2.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid 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-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543129
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 119212364
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
N-(1-amino-2-methylpropan-2-yl)-3-chloro-4-ethoxy-5-methoxybenzamide;hydrochloride
CID 119521982
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120690062
3-chloro-4-ethoxy-N-(3-hydroxypentyl)-5-methoxybenzamide
CID 71848078
N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 26457001

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 120542934) is 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid is CCOc1c(Cl)cc(C(=O)NCC2(C(=O)O)CCOCC2)cc1OC.
What is the InChIKey of 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is AXJZYTQCRHEZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-3-25-14-12(18)8-11(9-13(14)23-2)15(20)19-10-17(16(21)22)4-6-24-7-5-17/h8-9H,3-7,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).