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

C29H28F3NO3 — CID 51349518

IUPAC[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F3NO3/c1-3-33(4-2)18-7-19-35-23-16-12-21(13-17-23)28-26(24-8-5-6-9-25(24)36-28)27(34)20-10-14-22(15-11-20)29(30,31)32/h5-6,8-17H,3-4,7,18-19H2,1-2H3
InChIKeyMUQHBYHSYQRLBU-UHFFFAOYSA-N
MW495.54 g/mol
LogP7.46
Rot. Bonds10

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

[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 51349518) has the molecular formula C29H28F3NO3 and a molecular weight of 495.54 g/mol. Its IUPAC name is [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID51349518
Molecular FormulaC29H28F3NO3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F3NO3/c1-3-33(4-2)18-7-19-35-23-16-12-21(13-17-23)28-26(24-8-5-6-9-25(24)36-28)27(34)20-10-14-22(15-11-20)29(30,31)32/h5-6,8-17H,3-4,7,18-19H2,1-2H3
InChIKeyMUQHBYHSYQRLBU-UHFFFAOYSA-N
XLogP7.46
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 57.46
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
N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
CID 22768868
[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]-(4-phenylphenyl)methanone
CID 71455057
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
CID 71541366
[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
CID 21488003
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 54105837
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996
[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone
CID 21435352

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 51349518) is [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CCN(CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MUQHBYHSYQRLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO3/c1-3-33(4-2)18-7-19-35-23-16-12-21(13-17-23)28-26(24-8-5-6-9-25(24)36-28)27(34)20-10-14-22(15-11-20)29(30,31)32/h5-6,8-17H,3-4,7,18-19H2,1-2H3.
What are the key properties of [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 495.54 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 51349518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).