[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate

C36H27NO4 — CID 22089914

IUPAC[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C=C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H27NO4/c1-3-35(38)40-33-22-14-29(15-23-33)28-12-18-31(19-13-28)37(32-20-24-34(25-21-32)41-36(39)4-2)30-16-10-27(11-17-30)26-8-6-5-7-9-26/h3-25H,1-2H2
InChIKeyQQADVFSJRXVHCT-UHFFFAOYSA-N
MW537.62 g/mol
LogP8.67
Rot. Bonds9

About [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate

[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate (PubChem CID 22089914) has the molecular formula C36H27NO4 and a molecular weight of 537.62 g/mol. Its IUPAC name is [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
PubChem CID22089914
Molecular FormulaC36H27NO4
Molecular Weight537.62 g/mol
Exact Mass537.19
IUPAC Name[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C=C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H27NO4/c1-3-35(38)40-33-22-14-29(15-23-33)28-12-18-31(19-13-28)37(32-20-24-34(25-21-32)41-36(39)4-2)30-16-10-27(11-17-30)26-8-6-5-7-9-26/h3-25H,1-2H2
InChIKeyQQADVFSJRXVHCT-UHFFFAOYSA-N
XLogP8.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 58.67
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-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 58090228
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
CID 58520027
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate (CID 22089914) is [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C=C)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate?
The InChIKey is QQADVFSJRXVHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO4/c1-3-35(38)40-33-22-14-29(15-23-33)28-12-18-31(19-13-28)37(32-20-24-34(25-21-32)41-36(39)4-2)30-16-10-27(11-17-30)26-8-6-5-7-9-26/h3-25H,1-2H2.
What are the key properties of [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate?
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate has a molecular weight of 537.62 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 22089914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).