2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane

C24H32O5 — CID 19761549

IUPAC2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane
SMILESCOCC(CCOC1CCCCO1)(OC)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H32O5/c1-25-19-24(26-2,14-16-28-23-13-6-7-15-27-23)21-11-8-12-22(17-21)29-18-20-9-4-3-5-10-20/h3-5,8-12,17,23H,6-7,13-16,18-19H2,1-2H3
InChIKeyPWSDAWLOQWHHMN-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.69
Rot. Bonds11

About 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane

2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane (PubChem CID 19761549) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane.

Molecular Properties

Compound Name2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane
PubChem CID19761549
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane
SMILESCOCC(CCOC1CCCCO1)(OC)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H32O5/c1-25-19-24(26-2,14-16-28-23-13-6-7-15-27-23)21-11-8-12-22(17-21)29-18-20-9-4-3-5-10-20/h3-5,8-12,17,23H,6-7,13-16,18-19H2,1-2H3
InChIKeyPWSDAWLOQWHHMN-UHFFFAOYSA-N
XLogP4.69
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane?
The IUPAC name of 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane (CID 19761549) is 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane.
What is the SMILES notation for 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane?
The canonical SMILES for 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane is COCC(CCOC1CCCCO1)(OC)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane?
The InChIKey is PWSDAWLOQWHHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-25-19-24(26-2,14-16-28-23-13-6-7-15-27-23)21-11-8-12-22(17-21)29-18-20-9-4-3-5-10-20/h3-5,8-12,17,23H,6-7,13-16,18-19H2,1-2H3.
What are the key properties of 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane?
2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane has a molecular weight of 400.52 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane is sourced from PubChem (CID 19761549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).