[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone

C42H50N2O4 — CID 71458715

IUPAC[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
SMILESCCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIInChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
InChIKeyVKYASPBNOSOSCP-UHFFFAOYSA-N
MW646.87 g/mol
LogP9.51
Rot. Bonds20

About [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone

[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone (PubChem CID 71458715) has the molecular formula C42H50N2O4 and a molecular weight of 646.87 g/mol. Its IUPAC name is [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
PubChem CID71458715
Molecular FormulaC42H50N2O4
Molecular Weight646.87 g/mol
Exact Mass646.38
IUPAC Name[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
SMILESCCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIInChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
InChIKeyVKYASPBNOSOSCP-UHFFFAOYSA-N
XLogP9.51
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone
CID 71455057
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
CID 71541366
[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
[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
CID 21435354
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone?
The IUPAC name of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone (CID 71458715) is [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone is CCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1.
What is the InChIKey of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone?
The InChIKey is VKYASPBNOSOSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3.
What are the key properties of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone?
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone has a molecular weight of 646.87 g/mol, XLogP of 9.51, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 71458715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).