4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid

C39H36O8 — CID 154481766

IUPAC4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c(C(O)c2c(OCc3ccccc3)cccc2C2CCCOO2)c(OCc2ccccc2)c1
InChIInChI=1S/C39H36O8/c40-38(36-31(32-20-11-21-46-47-32)18-10-19-33(36)43-24-27-12-4-1-5-13-27)37-34(44-25-28-14-6-2-7-15-28)22-30(39(41)42)23-35(37)45-26-29-16-8-3-9-17-29/h1-10,12-19,22-23,32,38,40H,11,20-21,24-26H2,(H,41,42)
InChIKeyOXJHDPMMEAWNFF-UHFFFAOYSA-N
MW632.71 g/mol
LogP7.99
Rot. Bonds13

About 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid

4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid (PubChem CID 154481766) has the molecular formula C39H36O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid
PubChem CID154481766
Molecular FormulaC39H36O8
Molecular Weight632.71 g/mol
Exact Mass632.24
IUPAC Name4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c(C(O)c2c(OCc3ccccc3)cccc2C2CCCOO2)c(OCc2ccccc2)c1
InChIInChI=1S/C39H36O8/c40-38(36-31(32-20-11-21-46-47-32)18-10-19-33(36)43-24-27-12-4-1-5-13-27)37-34(44-25-28-14-6-2-7-15-28)22-30(39(41)42)23-35(37)45-26-29-16-8-3-9-17-29/h1-10,12-19,22-23,32,38,40H,11,20-21,24-26H2,(H,41,42)
InChIKeyOXJHDPMMEAWNFF-UHFFFAOYSA-N
XLogP7.99
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
CID 11004285
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848
3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87460427
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126
benzyl dioxepane-3-carboxylate
CID 174990901
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088
4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid
CID 46843530
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid?
The IUPAC name of 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid (CID 154481766) is 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid.
What is the SMILES notation for 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid?
The canonical SMILES for 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid is O=C(O)c1cc(OCc2ccccc2)c(C(O)c2c(OCc3ccccc3)cccc2C2CCCOO2)c(OCc2ccccc2)c1.
What is the InChIKey of 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid?
The InChIKey is OXJHDPMMEAWNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O8/c40-38(36-31(32-20-11-21-46-47-32)18-10-19-33(36)43-24-27-12-4-1-5-13-27)37-34(44-25-28-14-6-2-7-15-28)22-30(39(41)42)23-35(37)45-26-29-16-8-3-9-17-29/h1-10,12-19,22-23,32,38,40H,11,20-21,24-26H2,(H,41,42).
What are the key properties of 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid?
4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid has a molecular weight of 632.71 g/mol, XLogP of 7.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid is sourced from PubChem (CID 154481766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).