1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one

C27H26O2 — CID 123619016

IUPAC1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one
SMILESCCC(=O)c1cc2c(cc1C#Cc1ccc3ccccc3c1)C(C)(C)OC2(C)C
InChIInChI=1S/C27H26O2/c1-6-25(28)22-17-24-23(26(2,3)29-27(24,4)5)16-21(22)14-12-18-11-13-19-9-7-8-10-20(19)15-18/h7-11,13,15-17H,6H2,1-5H3
InChIKeyHUPBAFLRQIOMFK-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.33
Rot. Bonds2

About 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one

1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one (PubChem CID 123619016) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one
PubChem CID123619016
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one
SMILESCCC(=O)c1cc2c(cc1C#Cc1ccc3ccccc3c1)C(C)(C)OC2(C)C
InChIInChI=1S/C27H26O2/c1-6-25(28)22-17-24-23(26(2,3)29-27(24,4)5)16-21(22)14-12-18-11-13-19-9-7-8-10-20(19)15-18/h7-11,13,15-17H,6H2,1-5H3
InChIKeyHUPBAFLRQIOMFK-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949297
8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
CID 139949341
2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
CID 139949288
3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949322
2-(2-phenylethynyl)anthracene
CID 143875510
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
trimethyl(2-naphthalen-2-ylethynyl)silane
CID 12579656
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
2-hex-1-ynylnaphthalene
CID 15311977

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one?
The IUPAC name of 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one (CID 123619016) is 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one.
What is the SMILES notation for 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one?
The canonical SMILES for 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one is CCC(=O)c1cc2c(cc1C#Cc1ccc3ccccc3c1)C(C)(C)OC2(C)C.
What is the InChIKey of 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one?
The InChIKey is HUPBAFLRQIOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2/c1-6-25(28)22-17-24-23(26(2,3)29-27(24,4)5)16-21(22)14-12-18-11-13-19-9-7-8-10-20(19)15-18/h7-11,13,15-17H,6H2,1-5H3.
What are the key properties of 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one?
1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one has a molecular weight of 382.50 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,3,3-tetramethyl-6-(2-naphthalen-2-ylethynyl)-2-benzofuran-5-yl]propan-1-one is sourced from PubChem (CID 123619016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).