1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone

C28H28O4 — CID 11849138

IUPAC1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1cc(OCCCc2ccccc2)c2occc2c1OCCCc1ccccc1
InChIInChI=1S/C28H28O4/c1-21(29)25-20-26(30-17-8-14-22-10-4-2-5-11-22)28-24(16-19-32-28)27(25)31-18-9-15-23-12-6-3-7-13-23/h2-7,10-13,16,19-20H,8-9,14-15,17-18H2,1H3
InChIKeyJVTDIBIBYCPQFT-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.66
Rot. Bonds11

About 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone

1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone (PubChem CID 11849138) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
PubChem CID11849138
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1cc(OCCCc2ccccc2)c2occc2c1OCCCc1ccccc1
InChIInChI=1S/C28H28O4/c1-21(29)25-20-26(30-17-8-14-22-10-4-2-5-11-22)28-24(16-19-32-28)27(25)31-18-9-15-23-12-6-3-7-13-23/h2-7,10-13,16,19-20H,8-9,14-15,17-18H2,1H3
InChIKeyJVTDIBIBYCPQFT-UHFFFAOYSA-N
XLogP6.66
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-7-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
CID 11848335
1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
CID 24995450
1-[4-[(4-benzoylphenyl)methoxy]-7-methoxy-1-benzofuran-5-yl]ethanone
CID 11849015
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone
CID 58335348
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11467223
3-amino-2-(4-phenylbutoxy)benzamide
CID 107873607
1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
CID 89277936

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone (CID 11849138) is 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone is CC(=O)c1cc(OCCCc2ccccc2)c2occc2c1OCCCc1ccccc1.
What is the InChIKey of 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
The InChIKey is JVTDIBIBYCPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-21(29)25-20-26(30-17-8-14-22-10-4-2-5-11-22)28-24(16-19-32-28)27(25)31-18-9-15-23-12-6-3-7-13-23/h2-7,10-13,16,19-20H,8-9,14-15,17-18H2,1H3.
What are the key properties of 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone?
1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone has a molecular weight of 428.53 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 11849138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).