2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one

C31H41NO4S — CID 54688003

IUPAC2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C31H41NO4S/c1-20-16-27(25(30(2,3)4)17-22(20)19-33)37-28-26(34)18-31(36-29(28)35,23-8-6-5-7-9-23)15-14-21-10-12-24(32)13-11-21/h10-13,16-17,23,33-34H,5-9,14-15,18-19,32H2,1-4H3
InChIKeyLQUNVKBSQAXUQU-UHFFFAOYSA-N
MW523.74 g/mol
LogP7.13
Rot. Bonds7

About 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one

2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one (PubChem CID 54688003) has the molecular formula C31H41NO4S and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
PubChem CID54688003
Molecular FormulaC31H41NO4S
Molecular Weight523.74 g/mol
Exact Mass523.28
IUPAC Name2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C31H41NO4S/c1-20-16-27(25(30(2,3)4)17-22(20)19-33)37-28-26(34)18-31(36-29(28)35,23-8-6-5-7-9-23)15-14-21-10-12-24(32)13-11-21/h10-13,16-17,23,33-34H,5-9,14-15,18-19,32H2,1-4H3
InChIKeyLQUNVKBSQAXUQU-UHFFFAOYSA-N
XLogP7.13
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one (CID 54688003) is 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is LQUNVKBSQAXUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4S/c1-20-16-27(25(30(2,3)4)17-22(20)19-33)37-28-26(34)18-31(36-29(28)35,23-8-6-5-7-9-23)15-14-21-10-12-24(32)13-11-21/h10-13,16-17,23,33-34H,5-9,14-15,18-19,32H2,1-4H3.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 523.74 g/mol, XLogP of 7.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54688003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).