3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid

C30H41NO4 — CID 67831451

IUPAC3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid
SMILESCCCCc1oc2ccccc2c1C(Cc1ccc(OCCN(CC)CC)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C30H41NO4/c1-6-9-13-27-28(24-12-10-11-14-26(24)35-27)25(30(4,5)29(32)33)21-22-15-17-23(18-16-22)34-20-19-31(7-2)8-3/h10-12,14-18,25H,6-9,13,19-21H2,1-5H3,(H,32,33)
InChIKeyVRKDIRPMQJDUTN-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.93
Rot. Bonds14

About 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid

3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid (PubChem CID 67831451) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid
PubChem CID67831451
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid
SMILESCCCCc1oc2ccccc2c1C(Cc1ccc(OCCN(CC)CC)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C30H41NO4/c1-6-9-13-27-28(24-12-10-11-14-26(24)35-27)25(30(4,5)29(32)33)21-22-15-17-23(18-16-22)34-20-19-31(7-2)8-3/h10-12,14-18,25H,6-9,13,19-21H2,1-5H3,(H,32,33)
InChIKeyVRKDIRPMQJDUTN-UHFFFAOYSA-N
XLogP6.93
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]phenyl]methanol
CID 70395375
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone
CID 71768882
2-[4-(2-butyl-1-benzofuran-3-yl)thiophen-3-yl]oxy-N,N-diethylethanamine
CID 173367762
1-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-phenylphenyl)ethanol
CID 175517595
3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902320
3-(2-butyl-1-benzofuran-3-yl)-5-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902324
[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
CID 21435375
1-[4-[2-(diethylamino)ethoxy]phenyl]-N,N-dimethylpropan-2-amine
CID 3079535
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid (CID 67831451) is 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid is CCCCc1oc2ccccc2c1C(Cc1ccc(OCCN(CC)CC)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid?
The InChIKey is VRKDIRPMQJDUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4/c1-6-9-13-27-28(24-12-10-11-14-26(24)35-27)25(30(4,5)29(32)33)21-22-15-17-23(18-16-22)34-20-19-31(7-2)8-3/h10-12,14-18,25H,6-9,13,19-21H2,1-5H3,(H,32,33).
What are the key properties of 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid?
3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid has a molecular weight of 479.66 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 67831451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).