[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate

C31H25NO4 — CID 59832794

IUPAC[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C=C)cc3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C31H25NO4/c1-4-30(33)35-28-17-11-24(12-18-28)23-9-13-25(14-10-23)32(27-8-6-7-22(3)21-27)26-15-19-29(20-16-26)36-31(34)5-2/h4-21H,1-2H2,3H3
InChIKeyJGZJRDIKNQQFFI-UHFFFAOYSA-N
MW475.54 g/mol
LogP7.31
Rot. Bonds8

About [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate

[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate (PubChem CID 59832794) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
PubChem CID59832794
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C=C)cc3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C31H25NO4/c1-4-30(33)35-28-17-11-24(12-18-28)23-9-13-25(14-10-23)32(27-8-6-7-22(3)21-27)26-15-19-29(20-16-26)36-31(34)5-2/h4-21H,1-2H2,3H3
InChIKeyJGZJRDIKNQQFFI-UHFFFAOYSA-N
XLogP7.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[3-(3-methoxy-N-(3-methylphenyl)anilino)phenyl] prop-2-enoate
CID 163477800
[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-(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
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
[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
[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
[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 156673241

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate (CID 59832794) is [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C=C)cc3)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate?
The InChIKey is JGZJRDIKNQQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c1-4-30(33)35-28-17-11-24(12-18-28)23-9-13-25(14-10-23)32(27-8-6-7-22(3)21-27)26-15-19-29(20-16-26)36-31(34)5-2/h4-21H,1-2H2,3H3.
What are the key properties of [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate?
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate has a molecular weight of 475.54 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 59832794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).