3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde

C45H47NO5S2 — CID 139256807

IUPAC3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(C=O)c5ccccc45)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C45H47NO5S2/c1-3-5-7-11-27-48-36-23-19-34(20-24-36)46(35-21-25-37(26-22-35)49-28-12-8-6-4-2)33-17-15-32(16-18-33)43-41-42(51-30-29-50-41)45(53-43)44-39-14-10-9-13-38(39)40(31-47)52-44/h9-10,13-26,31H,3-8,11-12,27-30H2,1-2H3
InChIKeyGYVHXCZMXCQART-UHFFFAOYSA-N
MW746.01 g/mol
LogP13.27
Rot. Bonds18

About 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde

3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde (PubChem CID 139256807) has the molecular formula C45H47NO5S2 and a molecular weight of 746.01 g/mol. Its IUPAC name is 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde.

Molecular Properties

Compound Name3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde
PubChem CID139256807
Molecular FormulaC45H47NO5S2
Molecular Weight746.01 g/mol
Exact Mass745.29
IUPAC Name3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(C=O)c5ccccc45)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C45H47NO5S2/c1-3-5-7-11-27-48-36-23-19-34(20-24-36)46(35-21-25-37(26-22-35)49-28-12-8-6-4-2)33-17-15-32(16-18-33)43-41-42(51-30-29-50-41)45(53-43)44-39-14-10-9-13-38(39)40(31-47)52-44/h9-10,13-26,31H,3-8,11-12,27-30H2,1-2H3
InChIKeyGYVHXCZMXCQART-UHFFFAOYSA-N
XLogP13.27
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde?
The IUPAC name of 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde (CID 139256807) is 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde.
What is the SMILES notation for 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde?
The canonical SMILES for 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(C=O)c5ccccc45)c4c3OCCO4)cc2)cc1.
What is the InChIKey of 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde?
The InChIKey is GYVHXCZMXCQART-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47NO5S2/c1-3-5-7-11-27-48-36-23-19-34(20-24-36)46(35-21-25-37(26-22-35)49-28-12-8-6-4-2)33-17-15-32(16-18-33)43-41-42(51-30-29-50-41)45(53-43)44-39-14-10-9-13-38(39)40(31-47)52-44/h9-10,13-26,31H,3-8,11-12,27-30H2,1-2H3.
What are the key properties of 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde?
3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde has a molecular weight of 746.01 g/mol, XLogP of 13.27, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophene-1-carbaldehyde is sourced from PubChem (CID 139256807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).