1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one

C19H27ClO2 — CID 10381501

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one
SMILESCC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H27ClO2/c1-17(2,3)13-8-12(15(21)10-19(6,7)20)9-14-16(13)22-11-18(14,4)5/h8-9H,10-11H2,1-7H3
InChIKeyNPNBSWGEGKXDPD-UHFFFAOYSA-N
MW322.88 g/mol
LogP5.24
Rot. Bonds3

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one (PubChem CID 10381501) has the molecular formula C19H27ClO2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one
PubChem CID10381501
Molecular FormulaC19H27ClO2
Molecular Weight322.88 g/mol
Exact Mass322.17
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one
SMILESCC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H27ClO2/c1-17(2,3)13-8-12(15(21)10-19(6,7)20)9-14-16(13)22-11-18(14,4)5/h8-9H,10-11H2,1-7H3
InChIKeyNPNBSWGEGKXDPD-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one with MolForge

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Related Compounds

(R)-Bitalin A
CID 12414277
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
Tremetone
CID 78673
Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-
CID 317196
1-(2-Methyl-2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
CID 42799
1-(2,3-Dihydro-5-benzofuranyl)ethanone
CID 145220
2,3-Dihydrobenzofuran-5-carboxaldehyde
CID 735901
1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one
CID 2776723
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-hex-5-yn-1-one
CID 15153337
Pgv-20229
CID 9861661
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-pentan-1-one
CID 10493616
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-hexan-1-one
CID 10494600

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one (CID 10381501) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one is CC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one?
The InChIKey is NPNBSWGEGKXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO2/c1-17(2,3)13-8-12(15(21)10-19(6,7)20)9-14-16(13)22-11-18(14,4)5/h8-9H,10-11H2,1-7H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one has a molecular weight of 322.88 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-chloro-3-methylbutan-1-one is sourced from PubChem (CID 10381501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).