3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one

C35H54O6 — CID 70018335

IUPAC3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
SMILESCC(C)(C)Oc1ccc(OC(C)(C)C)c(CCC(=O)c2c(OC(C)(C)C)ccc(OC(C)(C)C)c2OC(C)(C)C)c1
InChIInChI=1S/C35H54O6/c1-31(2,3)37-24-17-19-26(38-32(4,5)6)23(22-24)16-18-25(36)29-27(39-33(7,8)9)20-21-28(40-34(10,11)12)30(29)41-35(13,14)15/h17,19-22H,16,18H2,1-15H3
InChIKeyPAKVBTDOLZBICL-UHFFFAOYSA-N
MW570.81 g/mol
LogP9.39
Rot. Bonds9

About 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one

3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (PubChem CID 70018335) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
PubChem CID70018335
Molecular FormulaC35H54O6
Molecular Weight570.81 g/mol
Exact Mass570.39
IUPAC Name3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
SMILESCC(C)(C)Oc1ccc(OC(C)(C)C)c(CCC(=O)c2c(OC(C)(C)C)ccc(OC(C)(C)C)c2OC(C)(C)C)c1
InChIInChI=1S/C35H54O6/c1-31(2,3)37-24-17-19-26(38-32(4,5)6)23(22-24)16-18-25(36)29-27(39-33(7,8)9)20-21-28(40-34(10,11)12)30(29)41-35(13,14)15/h17,19-22H,16,18H2,1-15H3
InChIKeyPAKVBTDOLZBICL-UHFFFAOYSA-N
XLogP9.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 70019196
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 70018318
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 140675740
4-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylbenzene
CID 129010804
[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18515293
3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one
CID 73442609
(Z)-6-(2,5-dimethoxyphenyl)-4-methylhex-3-en-2-one
CID 102021855
3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate
CID 143862971
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (CID 70018335) is 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is CC(C)(C)Oc1ccc(OC(C)(C)C)c(CCC(=O)c2c(OC(C)(C)C)ccc(OC(C)(C)C)c2OC(C)(C)C)c1.
What is the InChIKey of 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The InChIKey is PAKVBTDOLZBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O6/c1-31(2,3)37-24-17-19-26(38-32(4,5)6)23(22-24)16-18-25(36)29-27(39-33(7,8)9)20-21-28(40-34(10,11)12)30(29)41-35(13,14)15/h17,19-22H,16,18H2,1-15H3.
What are the key properties of 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one has a molecular weight of 570.81 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 70018335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).