4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline

C36H43NO4S — CID 58526576

IUPAC4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3scc4c3OCCO4)cc2)cc1
InChIInChI=1S/C36H43NO4S/c1-3-5-7-9-23-38-32-19-15-30(16-20-32)37(31-17-21-33(22-18-31)39-24-10-8-6-4-2)29-13-11-28(12-14-29)36-35-34(27-42-36)40-25-26-41-35/h11-22,27H,3-10,23-26H2,1-2H3
InChIKeyXUEQXZSAZVVYLR-UHFFFAOYSA-N
MW585.81 g/mol
LogP10.57
Rot. Bonds16

About 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline (PubChem CID 58526576) has the molecular formula C36H43NO4S and a molecular weight of 585.81 g/mol. Its IUPAC name is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline.

Molecular Properties

Compound Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
PubChem CID58526576
Molecular FormulaC36H43NO4S
Molecular Weight585.81 g/mol
Exact Mass585.29
IUPAC Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3scc4c3OCCO4)cc2)cc1
InChIInChI=1S/C36H43NO4S/c1-3-5-7-9-23-38-32-19-15-30(16-20-32)37(31-17-21-33(22-18-31)39-24-10-8-6-4-2)29-13-11-28(12-14-29)36-35-34(27-42-36)40-25-26-41-35/h11-22,27H,3-10,23-26H2,1-2H3
InChIKeyXUEQXZSAZVVYLR-UHFFFAOYSA-N
XLogP10.57
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline (CID 58526576) is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline.
What is the SMILES notation for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The canonical SMILES for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3scc4c3OCCO4)cc2)cc1.
What is the InChIKey of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The InChIKey is XUEQXZSAZVVYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO4S/c1-3-5-7-9-23-38-32-19-15-30(16-20-32)37(31-17-21-33(22-18-31)39-24-10-8-6-4-2)29-13-11-28(12-14-29)36-35-34(27-42-36)40-25-26-41-35/h11-22,27H,3-10,23-26H2,1-2H3.
What are the key properties of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline has a molecular weight of 585.81 g/mol, XLogP of 10.57, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-hexoxyphenyl)aniline is sourced from PubChem (CID 58526576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).