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

C28H40O5 — CID 70019196

IUPAC3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
SMILESCOc1cc(OC(C)(C)C)cc(CCC(=O)c2cccc(OC(C)(C)C)c2)c1OC(C)(C)C
InChIInChI=1S/C28H40O5/c1-26(2,3)31-21-13-11-12-19(16-21)23(29)15-14-20-17-22(32-27(4,5)6)18-24(30-10)25(20)33-28(7,8)9/h11-13,16-18H,14-15H2,1-10H3
InChIKeyOEAQSFDCINZONI-UHFFFAOYSA-N
MW456.62 g/mol
LogP7.04
Rot. Bonds8

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

3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (PubChem CID 70019196) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
PubChem CID70019196
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
SMILESCOc1cc(OC(C)(C)C)cc(CCC(=O)c2cccc(OC(C)(C)C)c2)c1OC(C)(C)C
InChIInChI=1S/C28H40O5/c1-26(2,3)31-21-13-11-12-19(16-21)23(29)15-14-20-17-22(32-27(4,5)6)18-24(30-10)25(20)33-28(7,8)9/h11-13,16-18H,14-15H2,1-10H3
InChIKeyOEAQSFDCINZONI-UHFFFAOYSA-N
XLogP7.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate
CID 146315638
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CID 70018335
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CID 135043866
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
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CID 62620743
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
3-chloro-5-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]benzoic acid
CID 142600538
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 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) is 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is COc1cc(OC(C)(C)C)cc(CCC(=O)c2cccc(OC(C)(C)C)c2)c1OC(C)(C)C.
What is the InChIKey of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The InChIKey is OEAQSFDCINZONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-26(2,3)31-21-13-11-12-19(16-21)23(29)15-14-20-17-22(32-27(4,5)6)18-24(30-10)25(20)33-28(7,8)9/h11-13,16-18H,14-15H2,1-10H3.
What are the key properties of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one has a molecular weight of 456.62 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 70019196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).