octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate

C40H51NO2S — CID 58935184

IUPACoctyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(N(C)CCCCCCCC)cc4)s3)cc2)cc1
InChIInChI=1S/C40H51NO2S/c1-4-6-8-10-12-14-30-41(3)37-26-24-35(25-27-37)39-29-28-38(44-39)34-20-16-32(17-21-34)33-18-22-36(23-19-33)40(42)43-31-15-13-11-9-7-5-2/h16-29H,4-15,30-31H2,1-3H3
InChIKeyUWHJTXDCGGPGLS-UHFFFAOYSA-N
MW609.92 g/mol
LogP12.06
Rot. Bonds19

About octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate

octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate (PubChem CID 58935184) has the molecular formula C40H51NO2S and a molecular weight of 609.92 g/mol. Its IUPAC name is octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate.

Molecular Properties

Compound Nameoctyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate
PubChem CID58935184
Molecular FormulaC40H51NO2S
Molecular Weight609.92 g/mol
Exact Mass609.36
IUPAC Nameoctyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(N(C)CCCCCCCC)cc4)s3)cc2)cc1
InChIInChI=1S/C40H51NO2S/c1-4-6-8-10-12-14-30-41(3)37-26-24-35(25-27-37)39-29-28-38(44-39)34-20-16-32(17-21-34)33-18-22-36(23-19-33)40(42)43-31-15-13-11-9-7-5-2/h16-29H,4-15,30-31H2,1-3H3
InChIKeyUWHJTXDCGGPGLS-UHFFFAOYSA-N
XLogP12.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.92
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate with MolForge

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Related Compounds

pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
triacontyl 4-methylbenzoate
CID 151561667
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404

Frequently Asked Questions

What is the IUPAC name of octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate?
The IUPAC name of octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate (CID 58935184) is octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate.
What is the SMILES notation for octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate?
The canonical SMILES for octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate is CCCCCCCCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(N(C)CCCCCCCC)cc4)s3)cc2)cc1.
What is the InChIKey of octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate?
The InChIKey is UWHJTXDCGGPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51NO2S/c1-4-6-8-10-12-14-30-41(3)37-26-24-35(25-27-37)39-29-28-38(44-39)34-20-16-32(17-21-34)33-18-22-36(23-19-33)40(42)43-31-15-13-11-9-7-5-2/h16-29H,4-15,30-31H2,1-3H3.
What are the key properties of octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate?
octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate has a molecular weight of 609.92 g/mol, XLogP of 12.06, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate is sourced from PubChem (CID 58935184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).