(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane

C30H34O4 — CID 158464094

IUPAC(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane
SMILESC.CCOc1cccc(-c2ccccc2C(=O)OC(C(=O)c2ccccc2)C2CCCCC2)c1
InChIInChI=1S/C29H30O4.CH4/c1-2-32-24-17-11-16-23(20-24)25-18-9-10-19-26(25)29(31)33-28(22-14-7-4-8-15-22)27(30)21-12-5-3-6-13-21;/h3,5-6,9-13,16-20,22,28H,2,4,7-8,14-15H2,1H3;1H4
InChIKeyHFNPMBAVKGNQFI-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.38
Rot. Bonds8

About (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane

(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane (PubChem CID 158464094) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane.

Molecular Properties

Compound Name(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane
PubChem CID158464094
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane
SMILESC.CCOc1cccc(-c2ccccc2C(=O)OC(C(=O)c2ccccc2)C2CCCCC2)c1
InChIInChI=1S/C29H30O4.CH4/c1-2-32-24-17-11-16-23(20-24)25-18-9-10-19-26(25)29(31)33-28(22-14-7-4-8-15-22)27(30)21-12-5-3-6-13-21;/h3,5-6,9-13,16-20,22,28H,2,4,7-8,14-15H2,1H3;1H4
InChIKeyHFNPMBAVKGNQFI-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane?
The IUPAC name of (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane (CID 158464094) is (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane.
What is the SMILES notation for (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane?
The canonical SMILES for (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane is C.CCOc1cccc(-c2ccccc2C(=O)OC(C(=O)c2ccccc2)C2CCCCC2)c1.
What is the InChIKey of (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane?
The InChIKey is HFNPMBAVKGNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4.CH4/c1-2-32-24-17-11-16-23(20-24)25-18-9-10-19-26(25)29(31)33-28(22-14-7-4-8-15-22)27(30)21-12-5-3-6-13-21;/h3,5-6,9-13,16-20,22,28H,2,4,7-8,14-15H2,1H3;1H4.
What are the key properties of (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane?
(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane has a molecular weight of 458.60 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane is sourced from PubChem (CID 158464094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).