[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone

C32H37NO3 — CID 21435354

IUPAC[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
SMILESCCN(CC)CCCOc1c(C)cc(C(=O)c2c(-c3cc(C)cc(C)c3)oc3ccccc23)cc1C
InChIInChI=1S/C32H37NO3/c1-7-33(8-2)14-11-15-35-31-23(5)19-25(20-24(31)6)30(34)29-27-12-9-10-13-28(27)36-32(29)26-17-21(3)16-22(4)18-26/h9-10,12-13,16-20H,7-8,11,14-15H2,1-6H3
InChIKeyIMPPEDMIQJIQSO-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.68
Rot. Bonds10

About [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone

[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone (PubChem CID 21435354) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
PubChem CID21435354
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
SMILESCCN(CC)CCCOc1c(C)cc(C(=O)c2c(-c3cc(C)cc(C)c3)oc3ccccc23)cc1C
InChIInChI=1S/C32H37NO3/c1-7-33(8-2)14-11-15-35-31-23(5)19-25(20-24(31)6)30(34)29-27-12-9-10-13-28(27)36-32(29)26-17-21(3)16-22(4)18-26/h9-10,12-13,16-20H,7-8,11,14-15H2,1-6H3
InChIKeyIMPPEDMIQJIQSO-UHFFFAOYSA-N
XLogP7.68
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.68
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

[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
CID 21435375
(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
CID 21487900
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride
CID 3051683
1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one
CID 21331744
2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
CID 89140319
2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid
CID 143124594
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
CID 19754347
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
N,N-diethyl-2-(2,4,6-trimethylphenoxy)ethanamine
CID 2848079
[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
CID 21488003
3-(4-chloro-2,6-dimethylphenoxy)-N,N-diethylpropan-1-amine
CID 2249602

Frequently Asked Questions

What is the IUPAC name of [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone (CID 21435354) is [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone is CCN(CC)CCCOc1c(C)cc(C(=O)c2c(-c3cc(C)cc(C)c3)oc3ccccc23)cc1C.
What is the InChIKey of [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone?
The InChIKey is IMPPEDMIQJIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-7-33(8-2)14-11-15-35-31-23(5)19-25(20-24(31)6)30(34)29-27-12-9-10-13-28(27)36-32(29)26-17-21(3)16-22(4)18-26/h9-10,12-13,16-20H,7-8,11,14-15H2,1-6H3.
What are the key properties of [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone?
[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone has a molecular weight of 483.65 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 21435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).