1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one

C15H21ClO2 — CID 82267890

IUPAC1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
SMILESCOc1c(C(=O)CCCl)cc(C)cc1C(C)(C)C
InChIInChI=1S/C15H21ClO2/c1-10-8-11(13(17)6-7-16)14(18-5)12(9-10)15(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyPYYVPWCFCJFSEV-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one

1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one (PubChem CID 82267890) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
PubChem CID82267890
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
SMILESCOc1c(C(=O)CCCl)cc(C)cc1C(C)(C)C
InChIInChI=1S/C15H21ClO2/c1-10-8-11(13(17)6-7-16)14(18-5)12(9-10)15(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyPYYVPWCFCJFSEV-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
3-tert-butyl-N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110763107
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134625977
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551650
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one (CID 82267890) is 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one is COc1c(C(=O)CCCl)cc(C)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one?
The InChIKey is PYYVPWCFCJFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-10-8-11(13(17)6-7-16)14(18-5)12(9-10)15(2,3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one?
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one has a molecular weight of 268.78 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 82267890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).