2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid

C73H67ClO14 — CID 159415950

IUPAC2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid
SMILESCCOC(=O)C1(c2ccc(OC)cc2)OCC(c2ccccc2)(c2ccccc2)CO1.COc1ccc(C2(C(=O)O)OCC(c3ccccc3)(c3ccccc3)CO2)cc1.O=C(O)C1(c2ccc(Cl)cc2)OCC(c2ccccc2)(c2ccccc2)CO1
InChIInChI=1S/C26H26O5.C24H22O5.C23H19ClO4/c1-3-29-24(27)26(22-14-16-23(28-2)17-15-22)30-18-25(19-31-26,20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-27-21-14-12-20(13-15-21)24(22(25)26)28-16-23(17-29-24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;24-20-13-11-19(12-14-20)23(21(25)26)27-15-22(16-28-23,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h4-17H,3,18-19H2,1-2H3;2-15H,16-17H2,1H3,(H,25,26);1-14H,15-16H2,(H,25,26)
InChIKeyLPDVZIVJJAVFFC-UHFFFAOYSA-N
MW1203.78 g/mol
LogP13.02
Rot. Bonds15

About 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid

2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid (PubChem CID 159415950) has the molecular formula C73H67ClO14 and a molecular weight of 1203.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid
PubChem CID159415950
Molecular FormulaC73H67ClO14
Molecular Weight1203.78 g/mol
Exact Mass1202.42
IUPAC Name2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid
SMILESCCOC(=O)C1(c2ccc(OC)cc2)OCC(c2ccccc2)(c2ccccc2)CO1.COc1ccc(C2(C(=O)O)OCC(c3ccccc3)(c3ccccc3)CO2)cc1.O=C(O)C1(c2ccc(Cl)cc2)OCC(c2ccccc2)(c2ccccc2)CO1
InChIInChI=1S/C26H26O5.C24H22O5.C23H19ClO4/c1-3-29-24(27)26(22-14-16-23(28-2)17-15-22)30-18-25(19-31-26,20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-27-21-14-12-20(13-15-21)24(22(25)26)28-16-23(17-29-24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;24-20-13-11-19(12-14-20)23(21(25)26)27-15-22(16-28-23,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h4-17H,3,18-19H2,1-2H3;2-15H,16-17H2,1H3,(H,25,26);1-14H,15-16H2,(H,25,26)
InChIKeyLPDVZIVJJAVFFC-UHFFFAOYSA-N
XLogP13.02
TPSA174.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.78
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(4-chlorophenyl)-5-(9H-fluoren-9-yl)-1,3-dioxane-2-carboxylate
CID 18626569
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
ethyl 1-[2-(4-chlorophenyl)oxiran-2-yl]cyclopropane-1-carboxylate
CID 14556276
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 2-(4-methoxyphenyl)oxane-2-carboxylate
CID 142504241
1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid
CID 70198629
ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate
CID 86589160
anisole;1,4-dichlorobenzene
CID 175517246
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
trans-methyl (1R,2S)-2-(4-methoxyphenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031534
cis-methyl (1R,2R)-1,2-bis(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 101031556

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid (CID 159415950) is 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid is CCOC(=O)C1(c2ccc(OC)cc2)OCC(c2ccccc2)(c2ccccc2)CO1.COc1ccc(C2(C(=O)O)OCC(c3ccccc3)(c3ccccc3)CO2)cc1.O=C(O)C1(c2ccc(Cl)cc2)OCC(c2ccccc2)(c2ccccc2)CO1.
What is the InChIKey of 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is LPDVZIVJJAVFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5.C24H22O5.C23H19ClO4/c1-3-29-24(27)26(22-14-16-23(28-2)17-15-22)30-18-25(19-31-26,20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-27-21-14-12-20(13-15-21)24(22(25)26)28-16-23(17-29-24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;24-20-13-11-19(12-14-20)23(21(25)26)27-15-22(16-28-23,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h4-17H,3,18-19H2,1-2H3;2-15H,16-17H2,1H3,(H,25,26);1-14H,15-16H2,(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid?
2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 1203.78 g/mol, XLogP of 13.02, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 159415950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).