[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

C54H44N2O4 — CID 58807715

IUPAC[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
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(C=Cc4ccc(N(c5ccc(C)cc5)c5ccc(OC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H44N2O4/c1-5-53(57)59-51-35-31-49(32-36-51)55(45-23-7-39(3)8-24-45)47-27-19-43(20-28-47)17-15-41-11-13-42(14-12-41)16-18-44-21-29-48(30-22-44)56(46-25-9-40(4)10-26-46)50-33-37-52(38-34-50)60-54(58)6-2/h5-38H,1-2H2,3-4H3
InChIKeyUABYEQIDRHJAIR-UHFFFAOYSA-N
MW784.96 g/mol
LogP13.77
Rot. Bonds14

About [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

[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 (PubChem CID 58807715) has the molecular formula C54H44N2O4 and a molecular weight of 784.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58807715
Molecular FormulaC54H44N2O4
Molecular Weight784.96 g/mol
Exact Mass784.33
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(C=Cc4ccc(N(c5ccc(C)cc5)c5ccc(OC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H44N2O4/c1-5-53(57)59-51-35-31-49(32-36-51)55(45-23-7-39(3)8-24-45)47-27-19-43(20-28-47)17-15-41-11-13-42(14-12-41)16-18-44-21-29-48(30-22-44)56(46-25-9-40(4)10-26-46)50-33-37-52(38-34-50)60-54(58)6-2/h5-38H,1-2H2,3-4H3
InChIKeyUABYEQIDRHJAIR-UHFFFAOYSA-N
XLogP13.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[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-(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
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803
[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
ethane;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 143133606
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(C=Cc4ccc(N(c5ccc(C)cc5)c5ccc(OC(=O)C=C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is UABYEQIDRHJAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2O4/c1-5-53(57)59-51-35-31-49(32-36-51)55(45-23-7-39(3)8-24-45)47-27-19-43(20-28-47)17-15-41-11-13-42(14-12-41)16-18-44-21-29-48(30-22-44)56(46-25-9-40(4)10-26-46)50-33-37-52(38-34-50)60-54(58)6-2/h5-38H,1-2H2,3-4H3.
What are the key properties of [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?
[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 has a molecular weight of 784.96 g/mol, XLogP of 13.77, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).