methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate

C25H26O3 — CID 15402497

IUPACmethyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate
SMILESCOC(=O)CC1(c2ccccc2)CCCCC1(O)c1ccc2ccccc2c1
InChIInChI=1S/C25H26O3/c1-28-23(26)18-24(21-11-3-2-4-12-21)15-7-8-16-25(24,27)22-14-13-19-9-5-6-10-20(19)17-22/h2-6,9-14,17,27H,7-8,15-16,18H2,1H3
InChIKeyDIBYUWDTGDSYHA-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.10
Rot. Bonds4

About methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate

methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate (PubChem CID 15402497) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate
PubChem CID15402497
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Namemethyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate
SMILESCOC(=O)CC1(c2ccccc2)CCCCC1(O)c1ccc2ccccc2c1
InChIInChI=1S/C25H26O3/c1-28-23(26)18-24(21-11-3-2-4-12-21)15-7-8-16-25(24,27)22-14-13-19-9-5-6-10-20(19)17-22/h2-6,9-14,17,27H,7-8,15-16,18H2,1H3
InChIKeyDIBYUWDTGDSYHA-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate?
The IUPAC name of methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate (CID 15402497) is methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate.
What is the SMILES notation for methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate?
The canonical SMILES for methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate is COC(=O)CC1(c2ccccc2)CCCCC1(O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate?
The InChIKey is DIBYUWDTGDSYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-28-23(26)18-24(21-11-3-2-4-12-21)15-7-8-16-25(24,27)22-14-13-19-9-5-6-10-20(19)17-22/h2-6,9-14,17,27H,7-8,15-16,18H2,1H3.
What are the key properties of methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate?
methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate has a molecular weight of 374.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-2-naphthalen-2-yl-1-phenylcyclohexyl)acetate is sourced from PubChem (CID 15402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).