[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate

C28H25NO3S — CID 54137246

IUPAC[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate
SMILESCOc1ccc(C(=Cc2ccc(N(C)c3ccccc3)s2)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C28H25NO3S/c1-20(30)32-25-15-11-22(12-16-25)27(21-9-13-24(31-3)14-10-21)19-26-17-18-28(33-26)29(2)23-7-5-4-6-8-23/h4-19H,1-3H3
InChIKeyNYPBALOAMYQBRI-UHFFFAOYSA-N
MW455.58 g/mol
LogP7.04
Rot. Bonds7

About [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate

[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate (PubChem CID 54137246) has the molecular formula C28H25NO3S and a molecular weight of 455.58 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate
PubChem CID54137246
Molecular FormulaC28H25NO3S
Molecular Weight455.58 g/mol
Exact Mass455.16
IUPAC Name[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate
SMILESCOc1ccc(C(=Cc2ccc(N(C)c3ccccc3)s2)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C28H25NO3S/c1-20(30)32-25-15-11-22(12-16-25)27(21-9-13-24(31-3)14-10-21)19-26-17-18-28(33-26)29(2)23-7-5-4-6-8-23/h4-19H,1-3H3
InChIKeyNYPBALOAMYQBRI-UHFFFAOYSA-N
XLogP7.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate (CID 54137246) is [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate is COc1ccc(C(=Cc2ccc(N(C)c3ccccc3)s2)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate?
The InChIKey is NYPBALOAMYQBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3S/c1-20(30)32-25-15-11-22(12-16-25)27(21-9-13-24(31-3)14-10-21)19-26-17-18-28(33-26)29(2)23-7-5-4-6-8-23/h4-19H,1-3H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate?
[4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate has a molecular weight of 455.58 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-2-[5-(N-methylanilino)thiophen-2-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 54137246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).