methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate

C27H31NO3S — CID 20770815

IUPACmethyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate
SMILESCCN(CCCSc1ccc(OCC(=O)OC)c(C)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31NO3S/c1-4-28(24-13-11-23(12-14-24)22-9-6-5-7-10-22)17-8-18-32-25-15-16-26(21(2)19-25)31-20-27(29)30-3/h5-7,9-16,19H,4,8,17-18,20H2,1-3H3
InChIKeyBKTKSHLVHXXIFL-UHFFFAOYSA-N
MW449.62 g/mol
LogP6.22
Rot. Bonds11

About methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate

methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 20770815) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate
PubChem CID20770815
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Namemethyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate
SMILESCCN(CCCSc1ccc(OCC(=O)OC)c(C)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31NO3S/c1-4-28(24-13-11-23(12-14-24)22-9-6-5-7-10-22)17-8-18-32-25-15-16-26(21(2)19-25)31-20-27(29)30-3/h5-7,9-16,19H,4,8,17-18,20H2,1-3H3
InChIKeyBKTKSHLVHXXIFL-UHFFFAOYSA-N
XLogP6.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate (CID 20770815) is methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate is CCN(CCCSc1ccc(OCC(=O)OC)c(C)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is BKTKSHLVHXXIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-4-28(24-13-11-23(12-14-24)22-9-6-5-7-10-22)17-8-18-32-25-15-16-26(21(2)19-25)31-20-27(29)30-3/h5-7,9-16,19H,4,8,17-18,20H2,1-3H3.
What are the key properties of methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 449.62 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(N-ethyl-4-phenylanilino)propylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 20770815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).