1-anthracen-9-yl-2-chlorobutan-1-one

C18H15ClO — CID 146005096

IUPAC1-anthracen-9-yl-2-chlorobutan-1-one
SMILESCCC(Cl)C(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15ClO/c1-2-16(19)18(20)17-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17/h3-11,16H,2H2,1H3
InChIKeyLKIUOBOBGHDCKJ-UHFFFAOYSA-N
MW282.77 g/mol
LogP5.19
Rot. Bonds3

About 1-anthracen-9-yl-2-chlorobutan-1-one

1-anthracen-9-yl-2-chlorobutan-1-one (PubChem CID 146005096) has the molecular formula C18H15ClO and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-anthracen-9-yl-2-chlorobutan-1-one.

Molecular Properties

Compound Name1-anthracen-9-yl-2-chlorobutan-1-one
PubChem CID146005096
Molecular FormulaC18H15ClO
Molecular Weight282.77 g/mol
Exact Mass282.08
IUPAC Name1-anthracen-9-yl-2-chlorobutan-1-one
SMILESCCC(Cl)C(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15ClO/c1-2-16(19)18(20)17-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17/h3-11,16H,2H2,1H3
InChIKeyLKIUOBOBGHDCKJ-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.77
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one
CID 146007450
3-(anthracene-9-carbonyl)pentane-2,4-dione
CID 102379798
anthracene-9-carboxylic acid;trichloro(ethyl)silane
CID 87654089
1-anthracen-9-ylhexadecan-1-one
CID 134887627
propan-2-yl anthracene-9-carboxylate
CID 12646743
2-(hydroxymethyl)-1-naphthalen-1-ylbutan-1-one
CID 116923135
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
2,2-dichloro-1-phenanthren-9-ylethanone
CID 146007827
anthracene-9-carboxylic acid;dibromo(butyl)silane
CID 173129114
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
2-propoxyethyl anthracene-9-carboxylate
CID 86199632

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-2-chlorobutan-1-one?
The IUPAC name of 1-anthracen-9-yl-2-chlorobutan-1-one (CID 146005096) is 1-anthracen-9-yl-2-chlorobutan-1-one.
What is the SMILES notation for 1-anthracen-9-yl-2-chlorobutan-1-one?
The canonical SMILES for 1-anthracen-9-yl-2-chlorobutan-1-one is CCC(Cl)C(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-2-chlorobutan-1-one?
The InChIKey is LKIUOBOBGHDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO/c1-2-16(19)18(20)17-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17/h3-11,16H,2H2,1H3.
What are the key properties of 1-anthracen-9-yl-2-chlorobutan-1-one?
1-anthracen-9-yl-2-chlorobutan-1-one has a molecular weight of 282.77 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2-chlorobutan-1-one is sourced from PubChem (CID 146005096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).