4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde

C20H20O4 — CID 59595871

IUPAC4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde
SMILESCCCCOc1ccc2oc(-c3ccc(C=O)cc3OC)cc2c1
InChIInChI=1S/C20H20O4/c1-3-4-9-23-16-6-8-18-15(11-16)12-20(24-18)17-7-5-14(13-21)10-19(17)22-2/h5-8,10-13H,3-4,9H2,1-2H3
InChIKeyHADQJAOZNNLBOL-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.10
Rot. Bonds7

About 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde

4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde (PubChem CID 59595871) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde
PubChem CID59595871
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde
SMILESCCCCOc1ccc2oc(-c3ccc(C=O)cc3OC)cc2c1
InChIInChI=1S/C20H20O4/c1-3-4-9-23-16-6-8-18-15(11-16)12-20(24-18)17-7-5-14(13-21)10-19(17)22-2/h5-8,10-13H,3-4,9H2,1-2H3
InChIKeyHADQJAOZNNLBOL-UHFFFAOYSA-N
XLogP5.10
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900
ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate
CID 10665674
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
3-butoxybenzaldehyde;ethane
CID 91380350
3-butoxy-4-methylbenzaldehyde
CID 91636264
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene
CID 144857589
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
CID 162608853
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
5-ethoxy-1-benzofuran-2-carbaldehyde
CID 10559567

Frequently Asked Questions

What is the IUPAC name of 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde?
The IUPAC name of 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde (CID 59595871) is 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde is CCCCOc1ccc2oc(-c3ccc(C=O)cc3OC)cc2c1.
What is the InChIKey of 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde?
The InChIKey is HADQJAOZNNLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-4-9-23-16-6-8-18-15(11-16)12-20(24-18)17-7-5-14(13-21)10-19(17)22-2/h5-8,10-13H,3-4,9H2,1-2H3.
What are the key properties of 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde?
4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde has a molecular weight of 324.38 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde is sourced from PubChem (CID 59595871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).