(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone

C28H28ClNO3 — CID 21487900

IUPAC(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
SMILESCCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClNO3/c1-3-30(4-2)18-7-19-32-23-16-12-21(13-17-23)28-26(24-8-5-6-9-25(24)33-28)27(31)20-10-14-22(29)15-11-20/h5-6,8-17H,3-4,7,18-19H2,1-2H3
InChIKeyBQKKYIYAAAJHDH-UHFFFAOYSA-N
MW461.99 g/mol
LogP7.09
Rot. Bonds10

About (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone

(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone (PubChem CID 21487900) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
PubChem CID21487900
Molecular FormulaC28H28ClNO3
Molecular Weight461.99 g/mol
Exact Mass461.18
IUPAC Name(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
SMILESCCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClNO3/c1-3-30(4-2)18-7-19-32-23-16-12-21(13-17-23)28-26(24-8-5-6-9-25(24)33-28)27(31)20-10-14-22(29)15-11-20/h5-6,8-17H,3-4,7,18-19H2,1-2H3
InChIKeyBQKKYIYAAAJHDH-UHFFFAOYSA-N
XLogP7.09
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 57.09
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
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
[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]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
CID 21435354
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide
CID 58800094
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 54105837
[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
CID 21488003
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone (CID 21487900) is (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone is CCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone?
The InChIKey is BQKKYIYAAAJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3/c1-3-30(4-2)18-7-19-32-23-16-12-21(13-17-23)28-26(24-8-5-6-9-25(24)33-28)27(31)20-10-14-22(29)15-11-20/h5-6,8-17H,3-4,7,18-19H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone?
(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone has a molecular weight of 461.99 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 21487900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).