1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one

C21H24O2 — CID 10804763

IUPAC1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)CC(c1ccccc1)C1COc2ccccc21
InChIInChI=1S/C21H24O2/c1-21(2,3)20(22)13-17(15-9-5-4-6-10-15)18-14-23-19-12-8-7-11-16(18)19/h4-12,17-18H,13-14H2,1-3H3
InChIKeyHGKSNYMXPPFFLM-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.95
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one

1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one (PubChem CID 10804763) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one
PubChem CID10804763
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)CC(c1ccccc1)C1COc2ccccc21
InChIInChI=1S/C21H24O2/c1-21(2,3)20(22)13-17(15-9-5-4-6-10-15)18-14-23-19-12-8-7-11-16(18)19/h4-12,17-18H,13-14H2,1-3H3
InChIKeyHGKSNYMXPPFFLM-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
CID 793748
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethanamine
CID 96839651
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
CID 99856348
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
CID 129430931
2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-3-ylamino)ethyl]carbamate
CID 115615306
4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
CID 176697757
2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
CID 104524795
2,3-dihydro-1-benzofuran-3-ol
CID 585896
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 91650517
N-(3,4-dihydro-2H-chromen-4-yl)-2-[(2,2-dimethyl-1-phenylpropyl)amino]acetamide
CID 86829469

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one (CID 10804763) is 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one is CC(C)(C)C(=O)CC(c1ccccc1)C1COc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one?
The InChIKey is HGKSNYMXPPFFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-21(2,3)20(22)13-17(15-9-5-4-6-10-15)18-14-23-19-12-8-7-11-16(18)19/h4-12,17-18H,13-14H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one?
1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one has a molecular weight of 308.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one is sourced from PubChem (CID 10804763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).