4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid

C21H23NO5 — CID 120541584

IUPAC4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c23-19(22-15-21(20(24)25)10-12-26-13-11-21)17-8-6-16(7-9-17)14-27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,22,23)(H,24,25)
InChIKeyRIBVWOPRFUTWBL-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.88
Rot. Bonds7

About 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541584) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541584
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c23-19(22-15-21(20(24)25)10-12-26-13-11-21)17-8-6-16(7-9-17)14-27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,22,23)(H,24,25)
InChIKeyRIBVWOPRFUTWBL-UHFFFAOYSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[4-(pyridin-4-ylmethoxy)benzoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122108901
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(phenoxymethyl)benzamide
CID 4781249
4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 122108588
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542791
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
4-phenylmethoxy-N-propylbenzamide
CID 4958389

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120541584) is 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is RIBVWOPRFUTWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c23-19(22-15-21(20(24)25)10-12-26-13-11-21)17-8-6-16(7-9-17)14-27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).