3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione

C16H18O3 — CID 71740268

IUPAC3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)c1oc2ccccc2c1C
InChIInChI=1S/C16H18O3/c1-9-13-7-5-6-8-14(13)19-16(9)10(2)15(11(3)17)12(4)18/h5-8,10,15H,1-4H3
InChIKeyUXDGOGLOSNFPGD-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.64
Rot. Bonds4

About 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione

3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione (PubChem CID 71740268) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione
PubChem CID71740268
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)c1oc2ccccc2c1C
InChIInChI=1S/C16H18O3/c1-9-13-7-5-6-8-14(13)19-16(9)10(2)15(11(3)17)12(4)18/h5-8,10,15H,1-4H3
InChIKeyUXDGOGLOSNFPGD-UHFFFAOYSA-N
XLogP3.64
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
CID 119737273
N,N-dimethyl-2-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]propanamide
CID 43778106
4-methyl-3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]pentan-1-ol
CID 103786449
2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 104578826
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]methanesulfonamide
CID 47062264
N-ethyl-2-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]acetamide
CID 43777697
1-amino-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119737250
3-amino-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]propanamide
CID 119323143
N-ethyl-2-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]propanamide
CID 43778207
2-methyl-3-(methylamino)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119737278
N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-2-methylsulfonylpropanamide
CID 56789337
(2S)-2-(carbamoylamino)-N-[(1R)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]propanamide
CID 95328711

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione?
The IUPAC name of 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione (CID 71740268) is 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione?
The canonical SMILES for 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(C)c1oc2ccccc2c1C.
What is the InChIKey of 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione?
The InChIKey is UXDGOGLOSNFPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-13-7-5-6-8-14(13)19-16(9)10(2)15(11(3)17)12(4)18/h5-8,10,15H,1-4H3.
What are the key properties of 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione?
3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione has a molecular weight of 258.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]pentane-2,4-dione is sourced from PubChem (CID 71740268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).