6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol

C24H28N2O3 — CID 155575218

IUPAC6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1nc(C)no1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C24H28N2O3/c1-6-7-8-9-16-13-19-21(22(27)20(16)23-25-15(3)26-29-23)17-12-14(2)10-11-18(17)24(4,5)28-19/h10-13,27H,6-9H2,1-5H3
InChIKeyHTSMMXYOIILFAQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.09
Rot. Bonds5

About 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol

6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol (PubChem CID 155575218) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
PubChem CID155575218
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1nc(C)no1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C24H28N2O3/c1-6-7-8-9-16-13-19-21(22(27)20(16)23-25-15(3)26-29-23)17-12-14(2)10-11-18(17)24(4,5)28-19/h10-13,27H,6-9H2,1-5H3
InChIKeyHTSMMXYOIILFAQ-UHFFFAOYSA-N
XLogP6.09
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
CID 155575166
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate
CID 24850050
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
CID 91750650
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258

Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol (CID 155575218) is 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol is CCCCCc1cc2c(c(O)c1-c1nc(C)no1)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol?
The InChIKey is HTSMMXYOIILFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-6-7-8-9-16-13-19-21(22(27)20(16)23-25-15(3)26-29-23)17-12-14(2)10-11-18(17)24(4,5)28-19/h10-13,27H,6-9H2,1-5H3.
What are the key properties of 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol?
6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol has a molecular weight of 392.50 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol is sourced from PubChem (CID 155575218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).