[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate

C57H47N3O8 — CID 89169451

IUPAC[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C(O)C(=O)C=C)cc2)c2ccc(N(c3ccc(C)cc3)c3cccc(N(c4ccc(OC(=O)C=C)cc4)c4ccc(C(O)C(=O)C=C)cc4)c3)cc2)cc1
InChIInChI=1S/C57H47N3O8/c1-6-52(61)56(65)39-15-21-42(22-16-39)58(46-29-33-50(34-30-46)67-54(63)8-3)44-25-27-45(28-26-44)59(41-19-13-38(5)14-20-41)48-11-10-12-49(37-48)60(47-31-35-51(36-32-47)68-55(64)9-4)43-23-17-40(18-24-43)57(66)53(62)7-2/h6-37,56-57,65-66H,1-4H2,5H3
InChIKeyGINDJDUYBRSGBG-UHFFFAOYSA-N
MW902.02 g/mol
LogP12.16
Rot. Bonds19

About [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate

[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate (PubChem CID 89169451) has the molecular formula C57H47N3O8 and a molecular weight of 902.02 g/mol. Its IUPAC name is [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate
PubChem CID89169451
Molecular FormulaC57H47N3O8
Molecular Weight902.02 g/mol
Exact Mass901.34
IUPAC Name[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C(O)C(=O)C=C)cc2)c2ccc(N(c3ccc(C)cc3)c3cccc(N(c4ccc(OC(=O)C=C)cc4)c4ccc(C(O)C(=O)C=C)cc4)c3)cc2)cc1
InChIInChI=1S/C57H47N3O8/c1-6-52(61)56(65)39-15-21-42(22-16-39)58(46-29-33-50(34-30-46)67-54(63)8-3)44-25-27-45(28-26-44)59(41-19-13-38(5)14-20-41)48-11-10-12-49(37-48)60(47-31-35-51(36-32-47)68-55(64)9-4)43-23-17-40(18-24-43)57(66)53(62)7-2/h6-37,56-57,65-66H,1-4H2,5H3
InChIKeyGINDJDUYBRSGBG-UHFFFAOYSA-N
XLogP12.16
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 512.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate with MolForge

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Related Compounds

[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
CID 90291409
CID 90291409
[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 156673241
[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] prop-2-enoate;[3-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 157164623
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
CID 58520027
[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520199

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate (CID 89169451) is [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(C(O)C(=O)C=C)cc2)c2ccc(N(c3ccc(C)cc3)c3cccc(N(c4ccc(OC(=O)C=C)cc4)c4ccc(C(O)C(=O)C=C)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate?
The InChIKey is GINDJDUYBRSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N3O8/c1-6-52(61)56(65)39-15-21-42(22-16-39)58(46-29-33-50(34-30-46)67-54(63)8-3)44-25-27-45(28-26-44)59(41-19-13-38(5)14-20-41)48-11-10-12-49(37-48)60(47-31-35-51(36-32-47)68-55(64)9-4)43-23-17-40(18-24-43)57(66)53(62)7-2/h6-37,56-57,65-66H,1-4H2,5H3.
What are the key properties of [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate?
[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate has a molecular weight of 902.02 g/mol, XLogP of 12.16, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 89169451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).