methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate

C52H41F18N3O4S — CID 11297779

IUPACmethyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate
SMILESCCCN(Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)/N=N/c1ccc(/C=C/c2sc(/C=C/c3ccc(/C=C/c4ccc(C(=O)OC)cc4)cc3)c3c2OCCO3)cc1F
InChIInChI=1S/C52H41F18N3O4S/c1-3-26-73(30-36-12-10-34(11-13-36)24-25-45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)52(68,69)70)72-71-39-21-16-35(29-38(39)53)18-23-41-43-42(76-27-28-77-43)40(78-41)22-17-32-7-4-31(5-8-32)6-9-33-14-19-37(20-15-33)44(74)75-2/h4-23,29H,3,24-28,30H2,1-2H3/b9-6+,22-17+,23-18+,72-71+
InChIKeySGDSCWFQIKNORX-LDXCCZGNSA-N
MW1145.95 g/mol
LogP16.81
Rot. Bonds22

About methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate (PubChem CID 11297779) has the molecular formula C52H41F18N3O4S and a molecular weight of 1145.95 g/mol. Its IUPAC name is methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate
PubChem CID11297779
Molecular FormulaC52H41F18N3O4S
Molecular Weight1145.95 g/mol
Exact Mass1145.25
IUPAC Namemethyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate
SMILESCCCN(Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)/N=N/c1ccc(/C=C/c2sc(/C=C/c3ccc(/C=C/c4ccc(C(=O)OC)cc4)cc3)c3c2OCCO3)cc1F
InChIInChI=1S/C52H41F18N3O4S/c1-3-26-73(30-36-12-10-34(11-13-36)24-25-45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)52(68,69)70)72-71-39-21-16-35(29-38(39)53)18-23-41-43-42(76-27-28-77-43)40(78-41)22-17-32-7-4-31(5-8-32)6-9-33-14-19-37(20-15-33)44(74)75-2/h4-23,29H,3,24-28,30H2,1-2H3/b9-6+,22-17+,23-18+,72-71+
InChIKeySGDSCWFQIKNORX-LDXCCZGNSA-N
XLogP16.81
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.95
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate with MolForge

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Related Compounds

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methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate
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4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 101398325
7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
CID 146625397
methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate
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4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
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methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
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2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate (CID 11297779) is methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate is CCCN(Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)/N=N/c1ccc(/C=C/c2sc(/C=C/c3ccc(/C=C/c4ccc(C(=O)OC)cc4)cc3)c3c2OCCO3)cc1F.
What is the InChIKey of methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate?
The InChIKey is SGDSCWFQIKNORX-LDXCCZGNSA-N. The full InChI is InChI=1S/C52H41F18N3O4S/c1-3-26-73(30-36-12-10-34(11-13-36)24-25-45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)52(68,69)70)72-71-39-21-16-35(29-38(39)53)18-23-41-43-42(76-27-28-77-43)40(78-41)22-17-32-7-4-31(5-8-32)6-9-33-14-19-37(20-15-33)44(74)75-2/h4-23,29H,3,24-28,30H2,1-2H3/b9-6+,22-17+,23-18+,72-71+.
What are the key properties of methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate has a molecular weight of 1145.95 g/mol, XLogP of 16.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[4-[(E)-2-[5-[(E)-2-[3-fluoro-4-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl-propylamino]diazenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 11297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).