4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid

C20H29NO7 — CID 120541564

IUPAC4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)cc(OCC)c1OCC
InChIInChI=1S/C20H29NO7/c1-4-26-15-11-14(12-16(27-5-2)17(15)28-6-3)18(22)21-13-20(19(23)24)7-9-25-10-8-20/h11-12H,4-10,13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDPUXCZVNHLECEI-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.49
Rot. Bonds10

About 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541564) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120541564
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)cc(OCC)c1OCC
InChIInChI=1S/C20H29NO7/c1-4-26-15-11-14(12-16(27-5-2)17(15)28-6-3)18(22)21-13-20(19(23)24)7-9-25-10-8-20/h11-12H,4-10,13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDPUXCZVNHLECEI-UHFFFAOYSA-N
XLogP2.49
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542934
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
3,4,5-triethoxy-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 42145585
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543129
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584342
4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543405
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872
4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 120541564) is 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid is CCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)cc(OCC)c1OCC.
What is the InChIKey of 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is DPUXCZVNHLECEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7/c1-4-26-15-11-14(12-16(27-5-2)17(15)28-6-3)18(22)21-13-20(19(23)24)7-9-25-10-8-20/h11-12H,4-10,13H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 395.45 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).