2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

C25H21ClO6 — CID 23538538

IUPAC2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESC=C(Cl)C#CCOc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1O
InChIInChI=1S/C25H21ClO6/c1-15(26)5-4-12-32-21-11-8-17(13-20(21)28)23-22(30-2)14-19(25(31-3)24(23)29)16-6-9-18(27)10-7-16/h6-11,13-14,27-29H,1,12H2,2-3H3
InChIKeyJKHBKJPCUHTKBG-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.29
Rot. Bonds6

About 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23538538) has the molecular formula C25H21ClO6 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
PubChem CID23538538
Molecular FormulaC25H21ClO6
Molecular Weight452.89 g/mol
Exact Mass452.10
IUPAC Name2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESC=C(Cl)C#CCOc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1O
InChIInChI=1S/C25H21ClO6/c1-15(26)5-4-12-32-21-11-8-17(13-20(21)28)23-22(30-2)14-19(25(31-3)24(23)29)16-6-9-18(27)10-7-16/h6-11,13-14,27-29H,1,12H2,2-3H3
InChIKeyJKHBKJPCUHTKBG-UHFFFAOYSA-N
XLogP5.29
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-4-(3-methylbut-3-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538412
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(3-pyridin-2-ylprop-2-ynoxy)phenyl]-3,6-dimethoxyphenol
CID 23539233
2-(4-buta-2,3-dienoxy-3-hydroxyphenyl)-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538669
2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23539246
2-[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538420
2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 58666110
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539239
2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538433
2-[3-hydroxy-4-[(3-methylpyrazin-2-yl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538414
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(2H-tetrazol-5-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539224
2-(4-but-3-en-1-ynoxy-3-hydroxyphenyl)-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538665
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(quinolin-2-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539231

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (CID 23538538) is 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is C=C(Cl)C#CCOc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1O.
What is the InChIKey of 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is JKHBKJPCUHTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO6/c1-15(26)5-4-12-32-21-11-8-17(13-20(21)28)23-22(30-2)14-19(25(31-3)24(23)29)16-6-9-18(27)10-7-16/h6-11,13-14,27-29H,1,12H2,2-3H3.
What are the key properties of 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 452.89 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloropent-4-en-2-ynoxy)-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23538538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).