3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid

C40H38O4S2 — CID 76710130

IUPAC3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(C=C(C)C(=O)O)c3c2OCCO3)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H38O4S2/c1-3-4-5-8-17-32-26-35(39-37-36(43-22-23-44-37)34(45-39)24-27(2)40(41)42)46-38(32)31-20-18-28(19-21-31)25-33(29-13-9-6-10-14-29)30-15-11-7-12-16-30/h6-7,9-16,18-21,24-26H,3-5,8,17,22-23H2,1-2H3,(H,41,42)
InChIKeySPZULVPKJNFMCN-UHFFFAOYSA-N
MW646.87 g/mol
LogP11.11
Rot. Bonds12

About 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid

3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid (PubChem CID 76710130) has the molecular formula C40H38O4S2 and a molecular weight of 646.87 g/mol. Its IUPAC name is 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid
PubChem CID76710130
Molecular FormulaC40H38O4S2
Molecular Weight646.87 g/mol
Exact Mass646.22
IUPAC Name3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(C=C(C)C(=O)O)c3c2OCCO3)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H38O4S2/c1-3-4-5-8-17-32-26-35(39-37-36(43-22-23-44-37)34(45-39)24-27(2)40(41)42)46-38(32)31-20-18-28(19-21-31)25-33(29-13-9-6-10-14-29)30-15-11-7-12-16-30/h6-7,9-16,18-21,24-26H,3-5,8,17,22-23H2,1-2H3,(H,41,42)
InChIKeySPZULVPKJNFMCN-UHFFFAOYSA-N
XLogP11.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58233017
5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58232997
(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
CID 129042913
(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
CID 162105402
(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 143793412
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76710131
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317
(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 158034721
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 102100552
2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123193452

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid (CID 76710130) is 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid is CCCCCCc1cc(-c2sc(C=C(C)C(=O)O)c3c2OCCO3)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid?
The InChIKey is SPZULVPKJNFMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O4S2/c1-3-4-5-8-17-32-26-35(39-37-36(43-22-23-44-37)34(45-39)24-27(2)40(41)42)46-38(32)31-20-18-28(19-21-31)25-33(29-13-9-6-10-14-29)30-15-11-7-12-16-30/h6-7,9-16,18-21,24-26H,3-5,8,17,22-23H2,1-2H3,(H,41,42).
What are the key properties of 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid?
3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid has a molecular weight of 646.87 g/mol, XLogP of 11.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 76710130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).