[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate

C36H29NO4S — CID 58520042

IUPAC[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccsc3)cc2)cc1
InChIInChI=1S/C36H29NO4S/c1-24(2)35(38)40-33-17-9-28(10-18-33)26-5-13-30(14-6-26)37(32-21-22-42-23-32)31-15-7-27(8-16-31)29-11-19-34(20-12-29)41-36(39)25(3)4/h5-23H,1,3H2,2,4H3
InChIKeyAEZVSKBYUMEHBU-UHFFFAOYSA-N
MW571.70 g/mol
LogP9.51
Rot. Bonds9

About [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 58520042) has the molecular formula C36H29NO4S and a molecular weight of 571.70 g/mol. Its IUPAC name is [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID58520042
Molecular FormulaC36H29NO4S
Molecular Weight571.70 g/mol
Exact Mass571.18
IUPAC Name[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccsc3)cc2)cc1
InChIInChI=1S/C36H29NO4S/c1-24(2)35(38)40-33-17-9-28(10-18-33)26-5-13-30(14-6-26)37(32-21-22-42-23-32)31-15-7-27(8-16-31)29-11-19-34(20-12-29)41-36(39)25(3)4/h5-23H,1,3H2,2,4H3
InChIKeyAEZVSKBYUMEHBU-UHFFFAOYSA-N
XLogP9.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 59.51
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'}

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Related Compounds

4-[6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline
CID 122480460
[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-(5-methylthiophen-2-yl)phenyl] prop-2-enoate
CID 58520091
[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate
CID 143326286
[4-[(4-Acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate
CID 19938146
2-(4-methoxyphenyl)-6-methyl-N-phenyl-N-[4-[(E)-2-thiophen-3-ylethenyl]phenyl]aniline
CID 20603520
N-[4-[4-[3-(diethylamino)propoxy]phenyl]phenyl]-N-(4-methylphenyl)thiophen-3-amine
CID 21019335
2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
CID 22089692
[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate
CID 22089857
[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089967
[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate
CID 54137246
[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate
CID 54181873
[4-[2-[4-[2,2-Diphenylethenyl(thiophen-2-yl)amino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596595

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate (CID 58520042) is [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccsc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is AEZVSKBYUMEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO4S/c1-24(2)35(38)40-33-17-9-28(10-18-33)26-5-13-30(14-6-26)37(32-21-22-42-23-32)31-15-7-27(8-16-31)29-11-19-34(20-12-29)41-36(39)25(3)4/h5-23H,1,3H2,2,4H3.
What are the key properties of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 571.70 g/mol, XLogP of 9.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58520042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).