1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol

C23H28O5 — CID 24970366

IUPAC1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol
SMILESC=CC(O)CC1OC(C)(C)Oc2cccc(COCc3ccc(OC)cc3)c21
InChIInChI=1S/C23H28O5/c1-5-18(24)13-21-22-17(7-6-8-20(22)27-23(2,3)28-21)15-26-14-16-9-11-19(25-4)12-10-16/h5-12,18,21,24H,1,13-15H2,2-4H3
InChIKeyCQXURMWBKHGXGQ-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.54
Rot. Bonds8

About 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol

1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol (PubChem CID 24970366) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol
PubChem CID24970366
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol
SMILESC=CC(O)CC1OC(C)(C)Oc2cccc(COCc3ccc(OC)cc3)c21
InChIInChI=1S/C23H28O5/c1-5-18(24)13-21-22-17(7-6-8-20(22)27-23(2,3)28-21)15-26-14-16-9-11-19(25-4)12-10-16/h5-12,18,21,24H,1,13-15H2,2-4H3
InChIKeyCQXURMWBKHGXGQ-UHFFFAOYSA-N
XLogP4.54
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol (CID 24970366) is 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol is C=CC(O)CC1OC(C)(C)Oc2cccc(COCc3ccc(OC)cc3)c21.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol?
The InChIKey is CQXURMWBKHGXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-5-18(24)13-21-22-17(7-6-8-20(22)27-23(2,3)28-21)15-26-14-16-9-11-19(25-4)12-10-16/h5-12,18,21,24H,1,13-15H2,2-4H3.
What are the key properties of 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol?
1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol has a molecular weight of 384.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol is sourced from PubChem (CID 24970366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).