6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene

C25H26O — CID 59692067

IUPAC6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene
SMILESC#Cc1cc(C#Cc2ccc(CC)cc2)cc2c1OC(C)(C)CC2(C)C
InChIInChI=1S/C25H26O/c1-7-18-9-11-19(12-10-18)13-14-20-15-21(8-2)23-22(16-20)24(3,4)17-25(5,6)26-23/h2,9-12,15-16H,7,17H2,1,3-6H3
InChIKeyXVLCCRHXOBCBFF-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.47
Rot. Bonds1

About 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene

6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene (PubChem CID 59692067) has the molecular formula C25H26O and a molecular weight of 342.48 g/mol. Its IUPAC name is 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene.

Molecular Properties

Compound Name6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene
PubChem CID59692067
Molecular FormulaC25H26O
Molecular Weight342.48 g/mol
Exact Mass342.20
IUPAC Name6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene
SMILESC#Cc1cc(C#Cc2ccc(CC)cc2)cc2c1OC(C)(C)CC2(C)C
InChIInChI=1S/C25H26O/c1-7-18-9-11-19(12-10-18)13-14-20-15-21(8-2)23-22(16-20)24(3,4)17-25(5,6)26-23/h2,9-12,15-16H,7,17H2,1,3-6H3
InChIKeyXVLCCRHXOBCBFF-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene?
The IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene (CID 59692067) is 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene.
What is the SMILES notation for 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene?
The canonical SMILES for 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene is C#Cc1cc(C#Cc2ccc(CC)cc2)cc2c1OC(C)(C)CC2(C)C.
What is the InChIKey of 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene?
The InChIKey is XVLCCRHXOBCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O/c1-7-18-9-11-19(12-10-18)13-14-20-15-21(8-2)23-22(16-20)24(3,4)17-25(5,6)26-23/h2,9-12,15-16H,7,17H2,1,3-6H3.
What are the key properties of 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene?
6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene has a molecular weight of 342.48 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethylphenyl)ethynyl]-8-ethynyl-2,2,4,4-tetramethyl-3H-chromene is sourced from PubChem (CID 59692067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).