3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one

C24H23O4P — CID 143084531

IUPAC3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one
SMILESCCCC(=O)c1ccc(-c2ccccc2)o1.Cc1c(C=O)oc2cc(P)ccc12
InChIInChI=1S/C14H14O2.C10H9O2P/c1-2-6-12(15)14-10-9-13(16-14)11-7-4-3-5-8-11;1-6-8-3-2-7(13)4-9(8)12-10(6)5-11/h3-5,7-10H,2,6H2,1H3;2-5H,13H2,1H3
InChIKeyKJTASVTZIAQZHU-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.98
Rot. Bonds5

About 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one

3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one (PubChem CID 143084531) has the molecular formula C24H23O4P and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one
PubChem CID143084531
Molecular FormulaC24H23O4P
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one
SMILESCCCC(=O)c1ccc(-c2ccccc2)o1.Cc1c(C=O)oc2cc(P)ccc12
InChIInChI=1S/C14H14O2.C10H9O2P/c1-2-6-12(15)14-10-9-13(16-14)11-7-4-3-5-8-11;1-6-8-3-2-7(13)4-9(8)12-10(6)5-11/h3-5,7-10H,2,6H2,1H3;2-5H,13H2,1H3
InChIKeyKJTASVTZIAQZHU-UHFFFAOYSA-N
XLogP5.98
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one?
The IUPAC name of 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one (CID 143084531) is 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one is CCCC(=O)c1ccc(-c2ccccc2)o1.Cc1c(C=O)oc2cc(P)ccc12.
What is the InChIKey of 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one?
The InChIKey is KJTASVTZIAQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.C10H9O2P/c1-2-6-12(15)14-10-9-13(16-14)11-7-4-3-5-8-11;1-6-8-3-2-7(13)4-9(8)12-10(6)5-11/h3-5,7-10H,2,6H2,1H3;2-5H,13H2,1H3.
What are the key properties of 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one?
3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one has a molecular weight of 406.42 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phosphanyl-1-benzofuran-2-carbaldehyde;1-(5-phenylfuran-2-yl)butan-1-one is sourced from PubChem (CID 143084531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).