[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate

C33H27NO4 — CID 22089882

IUPAC[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(Cc3ccc(C=C)cc3)c3ccc(OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C33H27NO4/c1-4-24-7-9-25(10-8-24)23-34(29-17-21-31(22-18-29)38-33(36)6-3)28-15-11-26(12-16-28)27-13-19-30(20-14-27)37-32(35)5-2/h4-22H,1-3,23H2
InChIKeyNGVFZYZRIVCXHS-UHFFFAOYSA-N
MW501.58 g/mol
LogP7.52
Rot. Bonds10

About [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate (PubChem CID 22089882) has the molecular formula C33H27NO4 and a molecular weight of 501.58 g/mol. Its IUPAC name is [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate
PubChem CID22089882
Molecular FormulaC33H27NO4
Molecular Weight501.58 g/mol
Exact Mass501.19
IUPAC Name[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(Cc3ccc(C=C)cc3)c3ccc(OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C33H27NO4/c1-4-24-7-9-25(10-8-24)23-34(29-17-21-31(22-18-29)38-33(36)6-3)28-15-11-26(12-16-28)27-13-19-30(20-14-27)37-32(35)5-2/h4-22H,1-3,23H2
InChIKeyNGVFZYZRIVCXHS-UHFFFAOYSA-N
XLogP7.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 57.52
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-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
[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-benzylanilino)methyl]phenyl] prop-2-enoate
CID 58984007
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-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
[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-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate (CID 22089882) is [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(Cc3ccc(C=C)cc3)c3ccc(OC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is NGVFZYZRIVCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO4/c1-4-24-7-9-25(10-8-24)23-34(29-17-21-31(22-18-29)38-33(36)6-3)28-15-11-26(12-16-28)27-13-19-30(20-14-27)37-32(35)5-2/h4-22H,1-3,23H2.
What are the key properties of [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 501.58 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 22089882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).