1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one

C27H41NO4 — CID 91027992

IUPAC1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one
SMILESCOC(O)c1[nH]c(C(C)(C)C)cc1CC(C)C(C)C(=O)CC(C)C(C)c1ccc(O)cc1
InChIInChI=1S/C27H41NO4/c1-16(13-21-15-24(27(5,6)7)28-25(21)26(31)32-8)19(4)23(30)14-17(2)18(3)20-9-11-22(29)12-10-20/h9-12,15-19,26,28-29,31H,13-14H2,1-8H3
InChIKeyHCYKNHJTMWUCJY-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.87
Rot. Bonds10

About 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one

1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one (PubChem CID 91027992) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one.

Molecular Properties

Compound Name1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one
PubChem CID91027992
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one
SMILESCOC(O)c1[nH]c(C(C)(C)C)cc1CC(C)C(C)C(=O)CC(C)C(C)c1ccc(O)cc1
InChIInChI=1S/C27H41NO4/c1-16(13-21-15-24(27(5,6)7)28-25(21)26(31)32-8)19(4)23(30)14-17(2)18(3)20-9-11-22(29)12-10-20/h9-12,15-19,26,28-29,31H,13-14H2,1-8H3
InChIKeyHCYKNHJTMWUCJY-UHFFFAOYSA-N
XLogP5.87
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 165441475
4-(2-methyl-1-nitrobutyl)phenol
CID 54347365
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
2-amino-5-(4-fluorophenyl)-2,4-dimethylhexanoic acid
CID 151716551
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
phosphanyl 2-(4-hydroxyphenyl)propanoate
CID 121404304
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol
CID 22946467

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one?
The IUPAC name of 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one (CID 91027992) is 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one.
What is the SMILES notation for 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one?
The canonical SMILES for 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one is COC(O)c1[nH]c(C(C)(C)C)cc1CC(C)C(C)C(=O)CC(C)C(C)c1ccc(O)cc1.
What is the InChIKey of 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one?
The InChIKey is HCYKNHJTMWUCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-16(13-21-15-24(27(5,6)7)28-25(21)26(31)32-8)19(4)23(30)14-17(2)18(3)20-9-11-22(29)12-10-20/h9-12,15-19,26,28-29,31H,13-14H2,1-8H3.
What are the key properties of 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one?
1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one has a molecular weight of 443.63 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one is sourced from PubChem (CID 91027992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).