2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran

C50H52O5 — CID 123191732

IUPAC2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran
SMILESCCCCc1ccc(Oc2cc3c(cc2C)oc2cc(C)c(Oc4ccc(CCCC)cc4)cc23)cc1.COc1cc2c(cc1C)oc1cc(C)c(C)cc12
InChIInChI=1S/C34H36O3.C16H16O2/c1-5-7-9-25-11-15-27(16-12-25)35-31-21-29-30-22-32(24(4)20-34(30)37-33(29)19-23(31)3)36-28-17-13-26(14-18-28)10-8-6-2;1-9-5-12-13-8-14(17-4)11(3)7-16(13)18-15(12)6-10(9)2/h11-22H,5-10H2,1-4H3;5-8H,1-4H3
InChIKeyZHJULRUMKRPHMZ-UHFFFAOYSA-N
MW732.96 g/mol
LogP14.99
Rot. Bonds11

About 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran

2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran (PubChem CID 123191732) has the molecular formula C50H52O5 and a molecular weight of 732.96 g/mol. Its IUPAC name is 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran.

Molecular Properties

Compound Name2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran
PubChem CID123191732
Molecular FormulaC50H52O5
Molecular Weight732.96 g/mol
Exact Mass732.38
IUPAC Name2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran
SMILESCCCCc1ccc(Oc2cc3c(cc2C)oc2cc(C)c(Oc4ccc(CCCC)cc4)cc23)cc1.COc1cc2c(cc1C)oc1cc(C)c(C)cc12
InChIInChI=1S/C34H36O3.C16H16O2/c1-5-7-9-25-11-15-27(16-12-25)35-31-21-29-30-22-32(24(4)20-34(30)37-33(29)19-23(31)3)36-28-17-13-26(14-18-28)10-8-6-2;1-9-5-12-13-8-14(17-4)11(3)7-16(13)18-15(12)6-10(9)2/h11-22H,5-10H2,1-4H3;5-8H,1-4H3
InChIKeyZHJULRUMKRPHMZ-UHFFFAOYSA-N
XLogP14.99
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran?
The IUPAC name of 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran (CID 123191732) is 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran.
What is the SMILES notation for 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran?
The canonical SMILES for 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran is CCCCc1ccc(Oc2cc3c(cc2C)oc2cc(C)c(Oc4ccc(CCCC)cc4)cc23)cc1.COc1cc2c(cc1C)oc1cc(C)c(C)cc12.
What is the InChIKey of 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran?
The InChIKey is ZHJULRUMKRPHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O3.C16H16O2/c1-5-7-9-25-11-15-27(16-12-25)35-31-21-29-30-22-32(24(4)20-34(30)37-33(29)19-23(31)3)36-28-17-13-26(14-18-28)10-8-6-2;1-9-5-12-13-8-14(17-4)11(3)7-16(13)18-15(12)6-10(9)2/h11-22H,5-10H2,1-4H3;5-8H,1-4H3.
What are the key properties of 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran?
2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran has a molecular weight of 732.96 g/mol, XLogP of 14.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(4-butylphenoxy)-3,7-dimethyldibenzofuran;2-methoxy-3,7,8-trimethyldibenzofuran is sourced from PubChem (CID 123191732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).