[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol

C31H36Cl2O6 — CID 69210441

IUPAC[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol
SMILESCC(C)(OC(=O)c1cccc(Cl)c1)C(C)(C)OC(=O)c1cccc(Cl)c1.CC(O)C(C)C(O)c1ccccc1
InChIInChI=1S/C20H20Cl2O4.C11H16O2/c1-19(2,25-17(23)13-7-5-9-15(21)11-13)20(3,4)26-18(24)14-8-6-10-16(22)12-14;1-8(9(2)12)11(13)10-6-4-3-5-7-10/h5-12H,1-4H3;3-9,11-13H,1-2H3
InChIKeyABBDOOQBOPGCFS-UHFFFAOYSA-N
MW575.53 g/mol
LogP7.30
Rot. Bonds8

About [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol

[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol (PubChem CID 69210441) has the molecular formula C31H36Cl2O6 and a molecular weight of 575.53 g/mol. Its IUPAC name is [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol
PubChem CID69210441
Molecular FormulaC31H36Cl2O6
Molecular Weight575.53 g/mol
Exact Mass574.19
IUPAC Name[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol
SMILESCC(C)(OC(=O)c1cccc(Cl)c1)C(C)(C)OC(=O)c1cccc(Cl)c1.CC(O)C(C)C(O)c1ccccc1
InChIInChI=1S/C20H20Cl2O4.C11H16O2/c1-19(2,25-17(23)13-7-5-9-15(21)11-13)20(3,4)26-18(24)14-8-6-10-16(22)12-14;1-8(9(2)12)11(13)10-6-4-3-5-7-10/h5-12H,1-4H3;3-9,11-13H,1-2H3
InChIKeyABBDOOQBOPGCFS-UHFFFAOYSA-N
XLogP7.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol with MolForge

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Related Compounds

3-chloro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
CID 40648027
[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate
CID 102588067
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116599007
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
CID 90415749
benzoic acid;3-chlorobenzoic acid
CID 162034638
(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
CID 71145705
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol?
The IUPAC name of [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol (CID 69210441) is [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol.
What is the SMILES notation for [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol?
The canonical SMILES for [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol is CC(C)(OC(=O)c1cccc(Cl)c1)C(C)(C)OC(=O)c1cccc(Cl)c1.CC(O)C(C)C(O)c1ccccc1.
What is the InChIKey of [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol?
The InChIKey is ABBDOOQBOPGCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O4.C11H16O2/c1-19(2,25-17(23)13-7-5-9-15(21)11-13)20(3,4)26-18(24)14-8-6-10-16(22)12-14;1-8(9(2)12)11(13)10-6-4-3-5-7-10/h5-12H,1-4H3;3-9,11-13H,1-2H3.
What are the key properties of [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol?
[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol has a molecular weight of 575.53 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol is sourced from PubChem (CID 69210441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).