4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid

C25H22O6 — CID 11004285

IUPAC4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2c(OCc3ccccc3)cccc2C2OCCCO2)cc1
InChIInChI=1S/C25H22O6/c26-23(18-10-12-19(13-11-18)24(27)28)22-20(25-29-14-5-15-30-25)8-4-9-21(22)31-16-17-6-2-1-3-7-17/h1-4,6-13,25H,5,14-16H2,(H,27,28)
InChIKeyZBVVDCDHRWCHFF-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.63
Rot. Bonds7

About 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid

4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid (PubChem CID 11004285) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
PubChem CID11004285
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2c(OCc3ccccc3)cccc2C2OCCCO2)cc1
InChIInChI=1S/C25H22O6/c26-23(18-10-12-19(13-11-18)24(27)28)22-20(25-29-14-5-15-30-25)8-4-9-21(22)31-16-17-6-2-1-3-7-17/h1-4,6-13,25H,5,14-16H2,(H,27,28)
InChIKeyZBVVDCDHRWCHFF-UHFFFAOYSA-N
XLogP4.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-bis(methoxymethoxy)phenyl]-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)phenyl]methanone
CID 10461086
4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 1312680
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848
4-phenylmethoxybenzoic acid
CID 68896574
2-(2-bromo-5-methoxy-3-phenylmethoxyphenyl)-1,3-dioxane
CID 15127298
4-[[2-(dioxan-3-yl)-6-phenylmethoxyphenyl]-hydroxymethyl]-3,5-bis(phenylmethoxy)benzoic acid
CID 154481766
4-chloro-2-(1,3-dioxolan-2-yl)-5-phenylmethoxyphenol
CID 57425044
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid (CID 11004285) is 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2c(OCc3ccccc3)cccc2C2OCCCO2)cc1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid?
The InChIKey is ZBVVDCDHRWCHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c26-23(18-10-12-19(13-11-18)24(27)28)22-20(25-29-14-5-15-30-25)8-4-9-21(22)31-16-17-6-2-1-3-7-17/h1-4,6-13,25H,5,14-16H2,(H,27,28).
What are the key properties of 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid?
4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid is sourced from PubChem (CID 11004285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).