3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde

C31H41NO4 — CID 142116446

IUPAC3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde
SMILESCCCCN(CCCC)CCCc1ccc(C(=O)c2c(CCCCO)oc3ccc(C=O)cc23)cc1
InChIInChI=1S/C31H41NO4/c1-3-5-18-32(19-6-4-2)20-9-10-24-12-15-26(16-13-24)31(35)30-27-22-25(23-34)14-17-28(27)36-29(30)11-7-8-21-33/h12-17,22-23,33H,3-11,18-21H2,1-2H3
InChIKeyDREIGRWEMYRQSV-UHFFFAOYSA-N
MW491.67 g/mol
LogP6.63
Rot. Bonds17

About 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde

3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde (PubChem CID 142116446) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde
PubChem CID142116446
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde
SMILESCCCCN(CCCC)CCCc1ccc(C(=O)c2c(CCCCO)oc3ccc(C=O)cc23)cc1
InChIInChI=1S/C31H41NO4/c1-3-5-18-32(19-6-4-2)20-9-10-24-12-15-26(16-13-24)31(35)30-27-22-25(23-34)14-17-28(27)36-29(30)11-7-8-21-33/h12-17,22-23,33H,3-11,18-21H2,1-2H3
InChIKeyDREIGRWEMYRQSV-UHFFFAOYSA-N
XLogP6.63
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
CID 22319716
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride
CID 10281399
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
CID 19754347
tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol
CID 161057885
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde?
The IUPAC name of 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde (CID 142116446) is 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde is CCCCN(CCCC)CCCc1ccc(C(=O)c2c(CCCCO)oc3ccc(C=O)cc23)cc1.
What is the InChIKey of 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde?
The InChIKey is DREIGRWEMYRQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-3-5-18-32(19-6-4-2)20-9-10-24-12-15-26(16-13-24)31(35)30-27-22-25(23-34)14-17-28(27)36-29(30)11-7-8-21-33/h12-17,22-23,33H,3-11,18-21H2,1-2H3.
What are the key properties of 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde?
3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde has a molecular weight of 491.67 g/mol, XLogP of 6.63, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 142116446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).