4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol

C23H33NO3S — CID 126738351

IUPAC4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol
SMILESCCC(C)(CCCCSO)c1ccccc1NCCCOc1ccc(O)cc1
InChIInChI=1S/C23H33NO3S/c1-3-23(2,15-6-7-18-28-26)21-9-4-5-10-22(21)24-16-8-17-27-20-13-11-19(25)12-14-20/h4-5,9-14,24-26H,3,6-8,15-18H2,1-2H3
InChIKeyTWPQNHVIDRFWKI-UHFFFAOYSA-N
MW403.59 g/mol
LogP6.32
Rot. Bonds13

About 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol

4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol (PubChem CID 126738351) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol.

Molecular Properties

Compound Name4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol
PubChem CID126738351
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol
SMILESCCC(C)(CCCCSO)c1ccccc1NCCCOc1ccc(O)cc1
InChIInChI=1S/C23H33NO3S/c1-3-23(2,15-6-7-18-28-26)21-9-4-5-10-22(21)24-16-8-17-27-20-13-11-19(25)12-14-20/h4-5,9-14,24-26H,3,6-8,15-18H2,1-2H3
InChIKeyTWPQNHVIDRFWKI-UHFFFAOYSA-N
XLogP6.32
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol?
The IUPAC name of 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol (CID 126738351) is 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol.
What is the SMILES notation for 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol?
The canonical SMILES for 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol is CCC(C)(CCCCSO)c1ccccc1NCCCOc1ccc(O)cc1.
What is the InChIKey of 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol?
The InChIKey is TWPQNHVIDRFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-3-23(2,15-6-7-18-28-26)21-9-4-5-10-22(21)24-16-8-17-27-20-13-11-19(25)12-14-20/h4-5,9-14,24-26H,3,6-8,15-18H2,1-2H3.
What are the key properties of 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol?
4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol has a molecular weight of 403.59 g/mol, XLogP of 6.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(7-hydroxysulfanyl-3-methylheptan-3-yl)anilino]propoxy]phenol is sourced from PubChem (CID 126738351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).