2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone

C42H42O6 — CID 159035325

IUPAC2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone
SMILESCOC(OC)(C(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.C13H16O2.C13H10O/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-12H,1-2H3;1,3-4,7-8,15H,2,5-6,9-10H2;1-10H
InChIKeyJVJRJMFFNPERCI-UHFFFAOYSA-N
MW642.79 g/mol
LogP8.50
Rot. Bonds9

About 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone

2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone (PubChem CID 159035325) has the molecular formula C42H42O6 and a molecular weight of 642.79 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone
PubChem CID159035325
Molecular FormulaC42H42O6
Molecular Weight642.79 g/mol
Exact Mass642.30
IUPAC Name2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone
SMILESCOC(OC)(C(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.C13H16O2.C13H10O/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-12H,1-2H3;1,3-4,7-8,15H,2,5-6,9-10H2;1-10H
InChIKeyJVJRJMFFNPERCI-UHFFFAOYSA-N
XLogP8.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 159727407
(1,1-dimethoxy-2-phenylethyl)benzene;(1-hydroxycyclohexyl)-phenylmethanone
CID 157395902
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal
CID 175329205
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
(1-hydroxycyclohexyl)-phenylmethanone;2-hydroxy-1,2-diphenylethanone
CID 155168101
1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]ethanone
CID 175084066
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
CID 162007679
(1-hydroxycyclohexyl)-(3-methylphenyl)methanone
CID 103449690
2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
CID 88598506

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone?
The IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone (CID 159035325) is 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone.
What is the SMILES notation for 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone?
The canonical SMILES for 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone is COC(OC)(C(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone?
The InChIKey is JVJRJMFFNPERCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C13H16O2.C13H10O/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-12H,1-2H3;1,3-4,7-8,15H,2,5-6,9-10H2;1-10H.
What are the key properties of 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone?
2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone has a molecular weight of 642.79 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone is sourced from PubChem (CID 159035325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).