(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone

C27H29F6NO3 — CID 71768882

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(C(F)(F)F)c(OCCN(CC)CC)cc1C(F)(F)F
InChIInChI=1S/C27H29F6NO3/c1-4-7-11-22-24(17-10-8-9-12-21(17)37-22)25(35)18-15-20(27(31,32)33)23(16-19(18)26(28,29)30)36-14-13-34(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyHAWYWSZHLFAKAQ-UHFFFAOYSA-N
MW529.52 g/mol
LogP7.76
Rot. Bonds11

About (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 71768882) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID71768882
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(C(F)(F)F)c(OCCN(CC)CC)cc1C(F)(F)F
InChIInChI=1S/C27H29F6NO3/c1-4-7-11-22-24(17-10-8-9-12-21(17)37-22)25(35)18-15-20(27(31,32)33)23(16-19(18)26(28,29)30)36-14-13-34(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyHAWYWSZHLFAKAQ-UHFFFAOYSA-N
XLogP7.76
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
2-[4-(2-butyl-1-benzofuran-3-yl)thiophen-3-yl]oxy-N,N-diethylethanamine
CID 173367762
2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
CID 89140319
[2-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]phenyl]methanol
CID 70395375
2-butyl-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-benzofuran-3-carboxamide
CID 167782612
3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902320
3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid
CID 67831451
1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
2-[4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320243
2-butyl-N-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]methyl]-1-benzofuran-3-carboxamide
CID 167935809
3-(2-butyl-1-benzofuran-3-yl)-5-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902324

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone (CID 71768882) is (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(C(F)(F)F)c(OCCN(CC)CC)cc1C(F)(F)F.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is HAWYWSZHLFAKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-4-7-11-22-24(17-10-8-9-12-21(17)37-22)25(35)18-15-20(27(31,32)33)23(16-19(18)26(28,29)30)36-14-13-34(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 529.52 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71768882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).