[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone

C31H30O3 — CID 90453606

IUPAC[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone
SMILESCOC(COC(CCc1cccc(C(=O)c2ccccc2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O3/c1-33-30(26-15-7-3-8-16-26)23-34-29(25-13-5-2-6-14-25)21-20-24-12-11-19-28(22-24)31(32)27-17-9-4-10-18-27/h2-19,22,29-30H,20-21,23H2,1H3
InChIKeyLCJPDUJJIHYLQZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.00
Rot. Bonds11

About [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone

[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone (PubChem CID 90453606) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone
PubChem CID90453606
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone
SMILESCOC(COC(CCc1cccc(C(=O)c2ccccc2)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O3/c1-33-30(26-15-7-3-8-16-26)23-34-29(25-13-5-2-6-14-25)21-20-24-12-11-19-28(22-24)31(32)27-17-9-4-10-18-27/h2-19,22,29-30H,20-21,23H2,1H3
InChIKeyLCJPDUJJIHYLQZ-UHFFFAOYSA-N
XLogP7.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-(3-phenyl-1-phenylmethoxypropyl)phenyl]methanone
CID 102460465
[3-(2-methoxyethyl)phenyl]-phenylmethanone
CID 91307514
3-(3-benzoylphenyl)propane-1-sulfonic acid
CID 142913640
2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide
CID 90453587
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903
3-(3-methoxyoctyl)benzoic acid
CID 175029546
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
4-(3-benzoylphenyl)-1-methoxypent-1-en-1-olate
CID 123740541
3-[3-(2-methoxy-2-phenylethyl)phenyl]propylcarbamic acid
CID 123547114
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone?
The IUPAC name of [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone (CID 90453606) is [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone is COC(COC(CCc1cccc(C(=O)c2ccccc2)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone?
The InChIKey is LCJPDUJJIHYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3/c1-33-30(26-15-7-3-8-16-26)23-34-29(25-13-5-2-6-14-25)21-20-24-12-11-19-28(22-24)31(32)27-17-9-4-10-18-27/h2-19,22,29-30H,20-21,23H2,1H3.
What are the key properties of [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone?
[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone has a molecular weight of 450.58 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone is sourced from PubChem (CID 90453606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).