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

C46H48N2O8S2 — CID 123193452

IUPAC2-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
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(C=C(C#N)C(=O)O)c5c4OCCO5)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C46H48N2O8S2/c1-3-5-7-9-23-51-36-19-15-34(16-20-36)48(35-17-21-37(22-18-35)52-24-10-8-6-4-2)33-13-11-31(12-14-33)43-41-42(56-28-27-55-41)45(58-43)44-40-39(53-25-26-54-40)38(57-44)29-32(30-47)46(49)50/h11-22,29H,3-10,23-28H2,1-2H3,(H,49,50)
InChIKeySYBSZHQNNPDABU-UHFFFAOYSA-N
MW821.03 g/mol
LogP12.07
Rot. Bonds19

About 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

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 (PubChem CID 123193452) has the molecular formula C46H48N2O8S2 and a molecular weight of 821.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123193452
Molecular FormulaC46H48N2O8S2
Molecular Weight821.03 g/mol
Exact Mass820.29
IUPAC Name2-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
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(C=C(C#N)C(=O)O)c5c4OCCO5)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C46H48N2O8S2/c1-3-5-7-9-23-51-36-19-15-34(16-20-36)48(35-17-21-37(22-18-35)52-24-10-8-6-4-2)33-13-11-31(12-14-33)43-41-42(56-28-27-55-41)45(58-43)44-40-39(53-25-26-54-40)38(57-44)29-32(30-47)46(49)50/h11-22,29H,3-10,23-28H2,1-2H3,(H,49,50)
InChIKeySYBSZHQNNPDABU-UHFFFAOYSA-N
XLogP12.07
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.03
LogP ≤ 512.07
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
N-(4-hexoxyphenyl)-4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N-[4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]aniline
CID 118283115
(E)-2-cyano-3-[5-[7-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102592658
2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59475927
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(C=C(C#N)C(=O)O)c5c4OCCO5)c4c3OCCO4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SYBSZHQNNPDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O8S2/c1-3-5-7-9-23-51-36-19-15-34(16-20-36)48(35-17-21-37(22-18-35)52-24-10-8-6-4-2)33-13-11-31(12-14-33)43-41-42(56-28-27-55-41)45(58-43)44-40-39(53-25-26-54-40)38(57-44)29-32(30-47)46(49)50/h11-22,29H,3-10,23-28H2,1-2H3,(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 821.03 g/mol, XLogP of 12.07, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123193452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).