3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione

C14H17ClO3 — CID 116822637

IUPAC3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
SMILESCOc1cc(C)c(C(=O)C(=O)CCl)cc1C(C)C
InChIInChI=1S/C14H17ClO3/c1-8(2)10-6-11(14(17)12(16)7-15)9(3)5-13(10)18-4/h5-6,8H,7H2,1-4H3
InChIKeyHXRTZGCBOWTLOS-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.12
Rot. Bonds5

About 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione

3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione (PubChem CID 116822637) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
PubChem CID116822637
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
SMILESCOc1cc(C)c(C(=O)C(=O)CCl)cc1C(C)C
InChIInChI=1S/C14H17ClO3/c1-8(2)10-6-11(14(17)12(16)7-15)9(3)5-13(10)18-4/h5-6,8H,7H2,1-4H3
InChIKeyHXRTZGCBOWTLOS-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione
CID 116822662
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 94978468
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
N-(2-acetamidoethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 110761820
4-methoxy-2-methyl-N-(2-methylpropyl)-5-propan-2-ylbenzamide
CID 83405819
4-methoxy-N',2-dimethyl-5-propan-2-ylbenzohydrazide
CID 116846868
2-(ethylamino)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanone
CID 94978289
4-methoxy-2-methyl-N-[(2R)-3-methylbutan-2-yl]-5-propan-2-ylbenzamide
CID 100573271
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116918708
(1-aminocyclopropyl)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 116924291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
The IUPAC name of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione (CID 116822637) is 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
The canonical SMILES for 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione is COc1cc(C)c(C(=O)C(=O)CCl)cc1C(C)C.
What is the InChIKey of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
The InChIKey is HXRTZGCBOWTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-8(2)10-6-11(14(17)12(16)7-15)9(3)5-13(10)18-4/h5-6,8H,7H2,1-4H3.
What are the key properties of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione has a molecular weight of 268.74 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione is sourced from PubChem (CID 116822637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).