5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol

C27H29FO6 — CID 23539153

IUPAC5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol
SMILESCOCOc1c(OC)c(-c2ccc(F)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C27H29FO6/c1-17(2)12-13-33-23-11-8-19(14-22(23)29)25-24(31-4)15-21(18-6-9-20(28)10-7-18)26(32-5)27(25)34-16-30-3/h6-12,14-15,29H,13,16H2,1-5H3
InChIKeyNDPJACKGWRJRMO-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.21
Rot. Bonds10

About 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol

5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol (PubChem CID 23539153) has the molecular formula C27H29FO6 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol
PubChem CID23539153
Molecular FormulaC27H29FO6
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol
SMILESCOCOc1c(OC)c(-c2ccc(F)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C27H29FO6/c1-17(2)12-13-33-23-11-8-19(14-22(23)29)25-24(31-4)15-21(18-6-9-20(28)10-7-18)26(32-5)27(25)34-16-30-3/h6-12,14-15,29H,13,16H2,1-5H3
InChIKeyNDPJACKGWRJRMO-UHFFFAOYSA-N
XLogP6.21
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid
CID 23538313
[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 23538913
5-[4-(4-fluorophenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 23539150
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 21049216
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 58666110
2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
CID 23538680
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
CID 21049212
2-(4-buta-2,3-dienoxy-3-hydroxyphenyl)-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538669
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol
CID 118096589

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol?
The IUPAC name of 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol (CID 23539153) is 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol?
The canonical SMILES for 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol is COCOc1c(OC)c(-c2ccc(F)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(O)c1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol?
The InChIKey is NDPJACKGWRJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO6/c1-17(2)12-13-33-23-11-8-19(14-22(23)29)25-24(31-4)15-21(18-6-9-20(28)10-7-18)26(32-5)27(25)34-16-30-3/h6-12,14-15,29H,13,16H2,1-5H3.
What are the key properties of 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol?
5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol has a molecular weight of 468.52 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-(3-methylbut-2-enoxy)phenol is sourced from PubChem (CID 23539153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).