3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol

C21H24O2 — CID 10881396

IUPAC3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol
SMILESCCCCC1=C(c2ccccc2)C(C)(O)c2ccc(OC)cc21
InChIInChI=1S/C21H24O2/c1-4-5-11-17-18-14-16(23-3)12-13-19(18)21(2,22)20(17)15-9-7-6-8-10-15/h6-10,12-14,22H,4-5,11H2,1-3H3
InChIKeyJFUBKKGMMFGTHW-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.02
Rot. Bonds5

About 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol

3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol (PubChem CID 10881396) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol.

Molecular Properties

Compound Name3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol
PubChem CID10881396
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol
SMILESCCCCC1=C(c2ccccc2)C(C)(O)c2ccc(OC)cc21
InChIInChI=1S/C21H24O2/c1-4-5-11-17-18-14-16(23-3)12-13-19(18)21(2,22)20(17)15-9-7-6-8-10-15/h6-10,12-14,22H,4-5,11H2,1-3H3
InChIKeyJFUBKKGMMFGTHW-UHFFFAOYSA-N
XLogP5.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol?
The IUPAC name of 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol (CID 10881396) is 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol.
What is the SMILES notation for 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol?
The canonical SMILES for 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol is CCCCC1=C(c2ccccc2)C(C)(O)c2ccc(OC)cc21.
What is the InChIKey of 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol?
The InChIKey is JFUBKKGMMFGTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-4-5-11-17-18-14-16(23-3)12-13-19(18)21(2,22)20(17)15-9-7-6-8-10-15/h6-10,12-14,22H,4-5,11H2,1-3H3.
What are the key properties of 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol?
3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol has a molecular weight of 308.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol is sourced from PubChem (CID 10881396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).