2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

C24H23ClO6 — CID 58666110

IUPAC2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OC/C=C\CCl)c(O)c1
InChIInChI=1S/C24H23ClO6/c1-29-21-14-18(15-5-8-17(26)9-6-15)24(30-2)23(28)22(21)16-7-10-20(19(27)13-16)31-12-4-3-11-25/h3-10,13-14,26-28H,11-12H2,1-2H3/b4-3-
InChIKeyQDTICIGODUJJKF-ARJAWSKDSA-N
MW442.90 g/mol
LogP5.33
Rot. Bonds8

About 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (PubChem CID 58666110) has the molecular formula C24H23ClO6 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
PubChem CID58666110
Molecular FormulaC24H23ClO6
Molecular Weight442.90 g/mol
Exact Mass442.12
IUPAC Name2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OC/C=C\CCl)c(O)c1
InChIInChI=1S/C24H23ClO6/c1-29-21-14-18(15-5-8-17(26)9-6-15)24(30-2)23(28)22(21)16-7-10-20(19(27)13-16)31-12-4-3-11-25/h3-10,13-14,26-28H,11-12H2,1-2H3/b4-3-
InChIKeyQDTICIGODUJJKF-ARJAWSKDSA-N
XLogP5.33
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (CID 58666110) is 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OC/C=C\CCl)c(O)c1.
What is the InChIKey of 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is QDTICIGODUJJKF-ARJAWSKDSA-N. The full InChI is InChI=1S/C24H23ClO6/c1-29-21-14-18(15-5-8-17(26)9-6-15)24(30-2)23(28)22(21)16-7-10-20(19(27)13-16)31-12-4-3-11-25/h3-10,13-14,26-28H,11-12H2,1-2H3/b4-3-.
What are the key properties of 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 442.90 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-chlorobut-2-enoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 58666110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).