3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid

C23H20O5 — CID 166380758

IUPAC3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3cccc4c3OCCCO4)cc2)c1
InChIInChI=1S/C23H20O5/c24-23(25)18-5-1-4-16(14-18)15-28-19-10-8-17(9-11-19)20-6-2-7-21-22(20)27-13-3-12-26-21/h1-2,4-11,14H,3,12-13,15H2,(H,24,25)
InChIKeyYRXUFKVWAGRKBA-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.79
Rot. Bonds5

About 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid

3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid (PubChem CID 166380758) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid
PubChem CID166380758
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3cccc4c3OCCCO4)cc2)c1
InChIInChI=1S/C23H20O5/c24-23(25)18-5-1-4-16(14-18)15-28-19-10-8-17(9-11-19)20-6-2-7-21-22(20)27-13-3-12-26-21/h1-2,4-11,14H,3,12-13,15H2,(H,24,25)
InChIKeyYRXUFKVWAGRKBA-UHFFFAOYSA-N
XLogP4.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
CID 120509959
3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
CID 90384393
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
CID 90385049
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-(1-benzofuran-6-yloxymethyl)benzoic acid
CID 155153911
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 141111716
3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide
CID 86953978
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid
CID 117100164

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid (CID 166380758) is 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(-c3cccc4c3OCCCO4)cc2)c1.
What is the InChIKey of 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid?
The InChIKey is YRXUFKVWAGRKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c24-23(25)18-5-1-4-16(14-18)15-28-19-10-8-17(9-11-19)20-6-2-7-21-22(20)27-13-3-12-26-21/h1-2,4-11,14H,3,12-13,15H2,(H,24,25).
What are the key properties of 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid?
3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 166380758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).