4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol

C26H26ClFO3 — CID 21049263

IUPAC4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol
SMILESCOc1c(C)c(-c2ccc(O)cc2)c(Cl)c(C)c1-c1ccc(OCC=C(C)C)c(F)c1
InChIInChI=1S/C26H26ClFO3/c1-15(2)12-13-31-22-11-8-19(14-21(22)28)24-16(3)25(27)23(17(4)26(24)30-5)18-6-9-20(29)10-7-18/h6-12,14,29H,13H2,1-5H3
InChIKeyVYUSEPNUCWTCDI-UHFFFAOYSA-N
MW440.94 g/mol
LogP7.49
Rot. Bonds6

About 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol

4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol (PubChem CID 21049263) has the molecular formula C26H26ClFO3 and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol.

Molecular Properties

Compound Name4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol
PubChem CID21049263
Molecular FormulaC26H26ClFO3
Molecular Weight440.94 g/mol
Exact Mass440.16
IUPAC Name4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol
SMILESCOc1c(C)c(-c2ccc(O)cc2)c(Cl)c(C)c1-c1ccc(OCC=C(C)C)c(F)c1
InChIInChI=1S/C26H26ClFO3/c1-15(2)12-13-31-22-11-8-19(14-21(22)28)24-16(3)25(27)23(17(4)26(24)30-5)18-6-9-20(29)10-7-18/h6-12,14,29H,13H2,1-5H3
InChIKeyVYUSEPNUCWTCDI-UHFFFAOYSA-N
XLogP7.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol?
The IUPAC name of 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol (CID 21049263) is 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol.
What is the SMILES notation for 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol?
The canonical SMILES for 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol is COc1c(C)c(-c2ccc(O)cc2)c(Cl)c(C)c1-c1ccc(OCC=C(C)C)c(F)c1.
What is the InChIKey of 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol?
The InChIKey is VYUSEPNUCWTCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFO3/c1-15(2)12-13-31-22-11-8-19(14-21(22)28)24-16(3)25(27)23(17(4)26(24)30-5)18-6-9-20(29)10-7-18/h6-12,14,29H,13H2,1-5H3.
What are the key properties of 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol?
4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol has a molecular weight of 440.94 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol is sourced from PubChem (CID 21049263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).