1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone

C17H19ClO — CID 68547230

IUPAC1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1C1=CC(C(C)(C)C)=CC1
InChIInChI=1S/C17H19ClO/c1-11(19)16-10-14(18)7-8-15(16)12-5-6-13(9-12)17(2,3)4/h6-10H,5H2,1-4H3
InChIKeyHFDQWNAJYMSXKY-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.30
Rot. Bonds2

About 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone

1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone (PubChem CID 68547230) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone
PubChem CID68547230
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1C1=CC(C(C)(C)C)=CC1
InChIInChI=1S/C17H19ClO/c1-11(19)16-10-14(18)7-8-15(16)12-5-6-13(9-12)17(2,3)4/h6-10H,5H2,1-4H3
InChIKeyHFDQWNAJYMSXKY-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-tert-butyl-5-chlorophenyl)ethanone
CID 84781393
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2-acetyl-5-chlorobenzoic acid
CID 11229391
1-[3-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-2-yl]ethanone
CID 23015879
2-acetyl-4-chlorobenzamide
CID 157282795
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
CID 170078691
1-(4-chloro-2-fluorophenyl)ethanone;ethane
CID 142194505
1-[2-chloro-4-(2,4-dichlorophenyl)phenyl]ethanone
CID 82783018
1-(5-chloro-2-propan-2-ylsulfanylphenyl)ethanone
CID 82264831
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
1-[2-chloro-4-(4-chloro-2-fluorophenyl)phenyl]ethanone
CID 82782556

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone?
The IUPAC name of 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone (CID 68547230) is 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone?
The canonical SMILES for 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone is CC(=O)c1cc(Cl)ccc1C1=CC(C(C)(C)C)=CC1.
What is the InChIKey of 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone?
The InChIKey is HFDQWNAJYMSXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-11(19)16-10-14(18)7-8-15(16)12-5-6-13(9-12)17(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone?
1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone has a molecular weight of 274.79 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone is sourced from PubChem (CID 68547230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).