4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid

C21H23NO5 — CID 119353331

IUPAC4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccccc2COC2CCOCC2)cc1
InChIInChI=1S/C21H23NO5/c23-20(22-13-15-5-7-16(8-6-15)21(24)25)19-4-2-1-3-17(19)14-27-18-9-11-26-12-10-18/h1-8,18H,9-14H2,(H,22,23)(H,24,25)
InChIKeyVAOPMSCJZNCGFY-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.01
Rot. Bonds7

About 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid

4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 119353331) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID119353331
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccccc2COC2CCOCC2)cc1
InChIInChI=1S/C21H23NO5/c23-20(22-13-15-5-7-16(8-6-15)21(24)25)19-4-2-1-3-17(19)14-27-18-9-11-26-12-10-18/h1-8,18H,9-14H2,(H,22,23)(H,24,25)
InChIKeyVAOPMSCJZNCGFY-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
CID 122032102
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-(oxan-4-yloxymethyl)benzamide
CID 136515901
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 120695960
methyl 2-(oxan-4-yloxymethyl)benzoate
CID 81434511
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120695954
2-[2-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 113314325
4-fluoro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]benzamide
CID 56786732
3-hydroxy-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126784533
2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid
CID 122109590
4-[[[2-(cyclopropylmethoxy)benzoyl]amino]methyl]benzoic acid
CID 119165490

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid (CID 119353331) is 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccccc2COC2CCOCC2)cc1.
What is the InChIKey of 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is VAOPMSCJZNCGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c23-20(22-13-15-5-7-16(8-6-15)21(24)25)19-4-2-1-3-17(19)14-27-18-9-11-26-12-10-18/h1-8,18H,9-14H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid?
4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).