3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid

C41H38N2O8S2 — CID 123163061

IUPAC3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCOc1ccc(N(c2ccc(OCCC)cc2)c2ccc(-c3sc(-c4sc(C=C(C#N)C(=O)O)c5c4OCCO5)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C41H38N2O8S2/c1-3-5-19-47-32-16-12-30(13-17-32)43(29-10-14-31(15-11-29)46-18-4-2)28-8-6-26(7-9-28)38-36-37(51-23-22-50-36)40(53-38)39-35-34(48-20-21-49-35)33(52-39)24-27(25-42)41(44)45/h6-17,24H,3-5,18-23H2,1-2H3,(H,44,45)
InChIKeyXUUGZCCCPSUELC-UHFFFAOYSA-N
MW750.89 g/mol
LogP10.12
Rot. Bonds14

About 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid

3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid (PubChem CID 123163061) has the molecular formula C41H38N2O8S2 and a molecular weight of 750.89 g/mol. Its IUPAC name is 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
PubChem CID123163061
Molecular FormulaC41H38N2O8S2
Molecular Weight750.89 g/mol
Exact Mass750.21
IUPAC Name3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCOc1ccc(N(c2ccc(OCCC)cc2)c2ccc(-c3sc(-c4sc(C=C(C#N)C(=O)O)c5c4OCCO5)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C41H38N2O8S2/c1-3-5-19-47-32-16-12-30(13-17-32)43(29-10-14-31(15-11-29)46-18-4-2)28-8-6-26(7-9-28)38-36-37(51-23-22-50-36)40(53-38)39-35-34(48-20-21-49-35)33(52-39)24-27(25-42)41(44)45/h6-17,24H,3-5,18-23H2,1-2H3,(H,44,45)
InChIKeyXUUGZCCCPSUELC-UHFFFAOYSA-N
XLogP10.12
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid (CID 123163061) is 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid is CCCCOc1ccc(N(c2ccc(OCCC)cc2)c2ccc(-c3sc(-c4sc(C=C(C#N)C(=O)O)c5c4OCCO5)c4c3OCCO4)cc2)cc1.
What is the InChIKey of 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is XUUGZCCCPSUELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O8S2/c1-3-5-19-47-32-16-12-30(13-17-32)43(29-10-14-31(15-11-29)46-18-4-2)28-8-6-26(7-9-28)38-36-37(51-23-22-50-36)40(53-38)39-35-34(48-20-21-49-35)33(52-39)24-27(25-42)41(44)45/h6-17,24H,3-5,18-23H2,1-2H3,(H,44,45).
What are the key properties of 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 750.89 g/mol, XLogP of 10.12, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 123163061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).