2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one

C53H49FO5S — CID 123980998

IUPAC2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one
SMILESCc1ccc(C2C(=O)C(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C53H49FO5S/c1-37-22-23-43(30-44(37)31-46-28-29-48(60-46)42-24-26-45(54)27-25-42)49-50(55)47(36-56-32-38-14-6-2-7-15-38)51(57-33-39-16-8-3-9-17-39)53(59-35-41-20-12-5-13-21-41)52(49)58-34-40-18-10-4-11-19-40/h2-30,47,49,51-53H,31-36H2,1H3
InChIKeyRGLIVRZUZXKNCZ-UHFFFAOYSA-N
MW817.04 g/mol
LogP11.71
Rot. Bonds17

About 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one

2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 123980998) has the molecular formula C53H49FO5S and a molecular weight of 817.04 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID123980998
Molecular FormulaC53H49FO5S
Molecular Weight817.04 g/mol
Exact Mass816.33
IUPAC Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one
SMILESCc1ccc(C2C(=O)C(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C53H49FO5S/c1-37-22-23-43(30-44(37)31-46-28-29-48(60-46)42-24-26-45(54)27-25-42)49-50(55)47(36-56-32-38-14-6-2-7-15-38)51(57-33-39-16-8-3-9-17-39)53(59-35-41-20-12-5-13-21-41)52(49)58-34-40-18-10-4-11-19-40/h2-30,47,49,51-53H,31-36H2,1H3
InChIKeyRGLIVRZUZXKNCZ-UHFFFAOYSA-N
XLogP11.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one (CID 123980998) is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one is Cc1ccc(C2C(=O)C(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is RGLIVRZUZXKNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49FO5S/c1-37-22-23-43(30-44(37)31-46-28-29-48(60-46)42-24-26-45(54)27-25-42)49-50(55)47(36-56-32-38-14-6-2-7-15-38)51(57-33-39-16-8-3-9-17-39)53(59-35-41-20-12-5-13-21-41)52(49)58-34-40-18-10-4-11-19-40/h2-30,47,49,51-53H,31-36H2,1H3.
What are the key properties of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one?
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 817.04 g/mol, XLogP of 11.71, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 123980998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).