5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane

C23H28O5 — CID 139629207

IUPAC5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane
SMILESC=CCOCCOc1ccc(C2OCC(Cc3ccc(OC)cc3)CO2)cc1
InChIInChI=1S/C23H28O5/c1-3-12-25-13-14-26-22-10-6-20(7-11-22)23-27-16-19(17-28-23)15-18-4-8-21(24-2)9-5-18/h3-11,19,23H,1,12-17H2,2H3
InChIKeyQWKOCNZXDJHXTA-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.18
Rot. Bonds10

About 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane

5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane (PubChem CID 139629207) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane
PubChem CID139629207
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane
SMILESC=CCOCCOc1ccc(C2OCC(Cc3ccc(OC)cc3)CO2)cc1
InChIInChI=1S/C23H28O5/c1-3-12-25-13-14-26-22-10-6-20(7-11-22)23-27-16-19(17-28-23)15-18-4-8-21(24-2)9-5-18/h3-11,19,23H,1,12-17H2,2H3
InChIKeyQWKOCNZXDJHXTA-UHFFFAOYSA-N
XLogP4.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-2-enoxyethoxy)-4-[[4-(2-prop-2-enoxyethoxy)phenyl]methyl]benzene
CID 22082109
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
2-(4-but-3-enoxyphenyl)-1,3-dioxolane
CID 134895212
4-methyl-2-(4-prop-2-enoxyphenyl)-1,3-dioxolane
CID 123516805
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane (CID 139629207) is 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane is C=CCOCCOc1ccc(C2OCC(Cc3ccc(OC)cc3)CO2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane?
The InChIKey is QWKOCNZXDJHXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-12-25-13-14-26-22-10-6-20(7-11-22)23-27-16-19(17-28-23)15-18-4-8-21(24-2)9-5-18/h3-11,19,23H,1,12-17H2,2H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane?
5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane has a molecular weight of 384.47 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-[4-(2-prop-2-enoxyethoxy)phenyl]-1,3-dioxane is sourced from PubChem (CID 139629207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).