1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone

C14H19ClO2 — CID 82263853

IUPAC1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
SMILESCCOc1ccc(C(=O)CCl)cc1C(C)(C)C
InChIInChI=1S/C14H19ClO2/c1-5-17-13-7-6-10(12(16)9-15)8-11(13)14(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyQSDRCPCKMNRVOJ-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.80
Rot. Bonds4

About 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone

1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone (PubChem CID 82263853) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
PubChem CID82263853
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
SMILESCCOc1ccc(C(=O)CCl)cc1C(C)(C)C
InChIInChI=1S/C14H19ClO2/c1-5-17-13-7-6-10(12(16)9-15)8-11(13)14(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyQSDRCPCKMNRVOJ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.80
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

(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
CID 82263872
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone?
The IUPAC name of 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone (CID 82263853) is 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone is CCOc1ccc(C(=O)CCl)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone?
The InChIKey is QSDRCPCKMNRVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-5-17-13-7-6-10(12(16)9-15)8-11(13)14(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone?
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone has a molecular weight of 254.76 g/mol, XLogP of 3.80, 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-4-ethoxyphenyl)-2-chloroethanone is sourced from PubChem (CID 82263853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).