1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene

C29H28O2 — CID 3067172

IUPAC1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28O2/c1-29(2,26-18-16-25(17-19-26)24-11-5-3-6-12-24)22-30-21-23-10-9-15-28(20-23)31-27-13-7-4-8-14-27/h3-20H,21-22H2,1-2H3
InChIKeyWFOHBDVBJMNMOX-UHFFFAOYSA-N
MW408.54 g/mol
LogP7.64
Rot. Bonds8

About 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene

1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene (PubChem CID 3067172) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene
PubChem CID3067172
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28O2/c1-29(2,26-18-16-25(17-19-26)24-11-5-3-6-12-24)22-30-21-23-10-9-15-28(20-23)31-27-13-7-4-8-14-27/h3-20H,21-22H2,1-2H3
InChIKeyWFOHBDVBJMNMOX-UHFFFAOYSA-N
XLogP7.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene?
The IUPAC name of 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene (CID 3067172) is 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene.
What is the SMILES notation for 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene?
The canonical SMILES for 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene?
The InChIKey is WFOHBDVBJMNMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c1-29(2,26-18-16-25(17-19-26)24-11-5-3-6-12-24)22-30-21-23-10-9-15-28(20-23)31-27-13-7-4-8-14-27/h3-20H,21-22H2,1-2H3.
What are the key properties of 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene?
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene has a molecular weight of 408.54 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-phenylbenzene is sourced from PubChem (CID 3067172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).