[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate

C35H31NO3S — CID 54181873

IUPAC[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate
SMILESCOc1ccc(C(=Cc2ccc(N(c3cccc(C)c3)c3cccc(C)c3)s2)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C35H31NO3S/c1-24-7-5-9-29(21-24)36(30-10-6-8-25(2)22-30)35-20-19-33(40-35)23-34(27-11-15-31(38-4)16-12-27)28-13-17-32(18-14-28)39-26(3)37/h5-23H,1-4H3
InChIKeyPCJNHCCELAGSQZ-UHFFFAOYSA-N
MW545.70 g/mol
LogP9.36
Rot. Bonds8

About [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate

[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate (PubChem CID 54181873) has the molecular formula C35H31NO3S and a molecular weight of 545.70 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate
PubChem CID54181873
Molecular FormulaC35H31NO3S
Molecular Weight545.70 g/mol
Exact Mass545.20
IUPAC Name[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate
SMILESCOc1ccc(C(=Cc2ccc(N(c3cccc(C)c3)c3cccc(C)c3)s2)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C35H31NO3S/c1-24-7-5-9-29(21-24)36(30-10-6-8-25(2)22-30)35-20-19-33(40-35)23-34(27-11-15-31(38-4)16-12-27)28-13-17-32(18-14-28)39-26(3)37/h5-23H,1-4H3
InChIKeyPCJNHCCELAGSQZ-UHFFFAOYSA-N
XLogP9.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 59.36
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-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate (CID 54181873) is [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate is COc1ccc(C(=Cc2ccc(N(c3cccc(C)c3)c3cccc(C)c3)s2)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate?
The InChIKey is PCJNHCCELAGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO3S/c1-24-7-5-9-29(21-24)36(30-10-6-8-25(2)22-30)35-20-19-33(40-35)23-34(27-11-15-31(38-4)16-12-27)28-13-17-32(18-14-28)39-26(3)37/h5-23H,1-4H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate?
[4-[1-(4-methoxyphenyl)-2-[5-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate has a molecular weight of 545.70 g/mol, XLogP of 9.36, 8 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-(3-methyl-N-(3-methylphenyl)anilino)thiophen-2-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 54181873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).