bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid

C39H48O6 — CID 175788014

IUPACbis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)(c1ccccc1)C1CCCCC1.O=C(c1cccc(O)c1C1CCCCC1)c1cccc(O)c1C1CCCCC1
InChIInChI=1S/C25H30O3.C14H18O3/c26-21-15-7-13-19(23(21)17-9-3-1-4-10-17)25(28)20-14-8-16-22(27)24(20)18-11-5-2-6-12-18;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h7-8,13-18,26-27H,1-6,9-12H2;1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKeyGVUHFAKDCNSXPG-UHFFFAOYSA-N
MW612.81 g/mol
LogP8.96
Rot. Bonds7

About bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid

bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid (PubChem CID 175788014) has the molecular formula C39H48O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Namebis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid
PubChem CID175788014
Molecular FormulaC39H48O6
Molecular Weight612.81 g/mol
Exact Mass612.35
IUPAC Namebis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)(c1ccccc1)C1CCCCC1.O=C(c1cccc(O)c1C1CCCCC1)c1cccc(O)c1C1CCCCC1
InChIInChI=1S/C25H30O3.C14H18O3/c26-21-15-7-13-19(23(21)17-9-3-1-4-10-17)25(28)20-14-8-16-22(27)24(20)18-11-5-2-6-12-18;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h7-8,13-18,26-27H,1-6,9-12H2;1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKeyGVUHFAKDCNSXPG-UHFFFAOYSA-N
XLogP8.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
(2-cyclohexyl-3-hydroxyphenyl)-phenylmethanone;prop-2-enoic acid
CID 174513742
2-cyclopentyl-2-hydroxy-2-phenylacetohydrazide
CID 71945316
2-cyclohexyl-2-hydroxy-2-(2-methylphenyl)acetic acid
CID 83725276
2-[(1S)-3-fluorocyclopentyl]-2-hydroxy-2-phenylacetic acid
CID 154240806
2-cyclopentyl-2-hydroxy-2-(2-methylphenyl)acetic acid
CID 56924194
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178
2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetic acid
CID 18922058
2-cyclopentyl-2-(2-fluorophenyl)-2-hydroxyacetic acid
CID 18922154

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid?
The IUPAC name of bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid (CID 175788014) is bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid is O=C(O)C(O)(c1ccccc1)C1CCCCC1.O=C(c1cccc(O)c1C1CCCCC1)c1cccc(O)c1C1CCCCC1.
What is the InChIKey of bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid?
The InChIKey is GVUHFAKDCNSXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3.C14H18O3/c26-21-15-7-13-19(23(21)17-9-3-1-4-10-17)25(28)20-14-8-16-22(27)24(20)18-11-5-2-6-12-18;15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h7-8,13-18,26-27H,1-6,9-12H2;1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16).
What are the key properties of bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid?
bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid has a molecular weight of 612.81 g/mol, XLogP of 8.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclohexyl-3-hydroxyphenyl)methanone;2-cyclohexyl-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 175788014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).