3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde

C20H20O3 — CID 163304136

IUPAC3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde
SMILESCCCCc1oc2ccccc2c1-c1cc(C=O)ccc1OC
InChIInChI=1S/C20H20O3/c1-3-4-8-19-20(15-7-5-6-9-18(15)23-19)16-12-14(13-21)10-11-17(16)22-2/h5-7,9-13H,3-4,8H2,1-2H3
InChIKeyDIUNHKWNMCLISQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.26
Rot. Bonds6

About 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde

3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde (PubChem CID 163304136) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde
PubChem CID163304136
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde
SMILESCCCCc1oc2ccccc2c1-c1cc(C=O)ccc1OC
InChIInChI=1S/C20H20O3/c1-3-4-8-19-20(15-7-5-6-9-18(15)23-19)16-12-14(13-21)10-11-17(16)22-2/h5-7,9-13H,3-4,8H2,1-2H3
InChIKeyDIUNHKWNMCLISQ-UHFFFAOYSA-N
XLogP5.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-methoxy-5-propylphenyl)benzaldehyde
CID 15714587
3-(2-butyl-1-benzofuran-3-yl)-5-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902324
2-butyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzofuran
CID 23445662
2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902320
2-[4-(2-butyl-1-benzofuran-3-yl)thiophen-3-yl]oxy-N,N-diethylethanamine
CID 173367762
2-butyl-3-methylchromen-4-one
CID 174299593
2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
CID 70021914
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
ethyl 3-[(4-formyl-2-methoxyphenoxy)methyl]-1-benzofuran-2-carboxylate
CID 39411894
[2-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]phenyl]methanol
CID 70395375
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde (CID 163304136) is 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde is CCCCc1oc2ccccc2c1-c1cc(C=O)ccc1OC.
What is the InChIKey of 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde?
The InChIKey is DIUNHKWNMCLISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-4-8-19-20(15-7-5-6-9-18(15)23-19)16-12-14(13-21)10-11-17(16)22-2/h5-7,9-13H,3-4,8H2,1-2H3.
What are the key properties of 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde?
3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde has a molecular weight of 308.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde is sourced from PubChem (CID 163304136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).