1-butyl-1,2,3,4-tetrahydrochrysene;furan

C26H28O — CID 174895423

IUPAC1-butyl-1,2,3,4-tetrahydrochrysene;furan
SMILESCCCCC1CCCc2c1ccc1c2ccc2ccccc21.c1ccoc1
InChIInChI=1S/C22H24.C4H4O/c1-2-3-7-16-9-6-11-20-19(16)14-15-21-18-10-5-4-8-17(18)12-13-22(20)21;1-2-4-5-3-1/h4-5,8,10,12-16H,2-3,6-7,9,11H2,1H3;1-4H
InChIKeyFEILKNKFKWZIRU-UHFFFAOYSA-N
MW356.51 g/mol
LogP7.88
Rot. Bonds3

About 1-butyl-1,2,3,4-tetrahydrochrysene;furan

1-butyl-1,2,3,4-tetrahydrochrysene;furan (PubChem CID 174895423) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-butyl-1,2,3,4-tetrahydrochrysene;furan.

Molecular Properties

Compound Name1-butyl-1,2,3,4-tetrahydrochrysene;furan
PubChem CID174895423
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name1-butyl-1,2,3,4-tetrahydrochrysene;furan
SMILESCCCCC1CCCc2c1ccc1c2ccc2ccccc21.c1ccoc1
InChIInChI=1S/C22H24.C4H4O/c1-2-3-7-16-9-6-11-20-19(16)14-15-21-18-10-5-4-8-17(18)12-13-22(20)21;1-2-4-5-3-1/h4-5,8,10,12-16H,2-3,6-7,9,11H2,1H3;1-4H
InChIKeyFEILKNKFKWZIRU-UHFFFAOYSA-N
XLogP7.88
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2,3,4-tetrahydrochrysene;furan?
The IUPAC name of 1-butyl-1,2,3,4-tetrahydrochrysene;furan (CID 174895423) is 1-butyl-1,2,3,4-tetrahydrochrysene;furan.
What is the SMILES notation for 1-butyl-1,2,3,4-tetrahydrochrysene;furan?
The canonical SMILES for 1-butyl-1,2,3,4-tetrahydrochrysene;furan is CCCCC1CCCc2c1ccc1c2ccc2ccccc21.c1ccoc1.
What is the InChIKey of 1-butyl-1,2,3,4-tetrahydrochrysene;furan?
The InChIKey is FEILKNKFKWZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.C4H4O/c1-2-3-7-16-9-6-11-20-19(16)14-15-21-18-10-5-4-8-17(18)12-13-22(20)21;1-2-4-5-3-1/h4-5,8,10,12-16H,2-3,6-7,9,11H2,1H3;1-4H.
What are the key properties of 1-butyl-1,2,3,4-tetrahydrochrysene;furan?
1-butyl-1,2,3,4-tetrahydrochrysene;furan has a molecular weight of 356.51 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2,3,4-tetrahydrochrysene;furan is sourced from PubChem (CID 174895423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).