1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene

C29H36O6 — CID 59651347

IUPAC1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene
SMILESCCOc1cc(COc2cccc(OCc3cc(OCC)cc(OCC)c3)c2C)cc(OCC)c1
InChIInChI=1S/C29H36O6/c1-6-30-24-13-22(14-25(17-24)31-7-2)19-34-28-11-10-12-29(21(28)5)35-20-23-15-26(32-8-3)18-27(16-23)33-9-4/h10-18H,6-9,19-20H2,1-5H3
InChIKeyHBUQRXAYXBTCGU-UHFFFAOYSA-N
MW480.60 g/mol
LogP6.75
Rot. Bonds14

About 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene

1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene (PubChem CID 59651347) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene.

Molecular Properties

Compound Name1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene
PubChem CID59651347
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene
SMILESCCOc1cc(COc2cccc(OCc3cc(OCC)cc(OCC)c3)c2C)cc(OCC)c1
InChIInChI=1S/C29H36O6/c1-6-30-24-13-22(14-25(17-24)31-7-2)19-34-28-11-10-12-29(21(28)5)35-20-23-15-26(32-8-3)18-27(16-23)33-9-4/h10-18H,6-9,19-20H2,1-5H3
InChIKeyHBUQRXAYXBTCGU-UHFFFAOYSA-N
XLogP6.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2,6-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 101008055
5-[[3-[[3,5-bis[(3,5-diethoxybenzene-4-id-1-yl)methoxy]-4-methylphenyl]methoxy]-5-methylphenoxy]methyl]-1,3-bis[(3,5-diethoxybenzene-4-id-1-yl)methoxy]-2-methylbenzene;tetrakis(yttrium)
CID 58907952
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
1-methoxy-3-[(2-methylphenoxy)methyl]benzene
CID 59416569
(3-ethoxyphenyl)methyl-trimethylazanium
CID 23274216
CID 90889125
CID 90889125
1,3-dibutoxy-2-methylbenzene
CID 14475066
ethane;1-ethoxy-3-fluoro-2-methylbenzene
CID 143520005
(3-ethoxyphenyl)methanethiol
CID 79885244
1-[[3-[[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]methoxy]-5-ethylphenoxy]methyl]-3,5-bis[(3,5-dimethylphenyl)methoxy]benzene
CID 59710807
(2R)-1-(3,5-diethoxyphenyl)propan-2-amine
CID 139743645
N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline
CID 2313141

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene?
The IUPAC name of 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene (CID 59651347) is 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene.
What is the SMILES notation for 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene?
The canonical SMILES for 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene is CCOc1cc(COc2cccc(OCc3cc(OCC)cc(OCC)c3)c2C)cc(OCC)c1.
What is the InChIKey of 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene?
The InChIKey is HBUQRXAYXBTCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-6-30-24-13-22(14-25(17-24)31-7-2)19-34-28-11-10-12-29(21(28)5)35-20-23-15-26(32-8-3)18-27(16-23)33-9-4/h10-18H,6-9,19-20H2,1-5H3.
What are the key properties of 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene?
1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene has a molecular weight of 480.60 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,5-diethoxyphenyl)methoxy]-2-methylbenzene is sourced from PubChem (CID 59651347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).