methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate

C16H23ClO3 — CID 82352079

IUPACmethyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate
SMILESCOC(=O)CC(Cl)Cc1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C16H23ClO3/c1-16(2,3)12-6-7-14(19-4)11(8-12)9-13(17)10-15(18)20-5/h6-8,13H,9-10H2,1-5H3
InChIKeyBUHDRTGZAKCOHY-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate

methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate (PubChem CID 82352079) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate
PubChem CID82352079
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Namemethyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate
SMILESCOC(=O)CC(Cl)Cc1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C16H23ClO3/c1-16(2,3)12-6-7-14(19-4)11(8-12)9-13(17)10-15(18)20-5/h6-8,13H,9-10H2,1-5H3
InChIKeyBUHDRTGZAKCOHY-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
1-(5-tert-butyl-2-methoxyphenyl)-N-methylpropan-2-amine
CID 82262287
2-(5-tert-butyl-2-methoxyphenyl)acetohydrazide
CID 116843348
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
CID 18684898
2-(5-tert-butyl-2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846169
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
2-[(5-tert-butyl-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 116931067
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 117398962
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate?
The IUPAC name of methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate (CID 82352079) is methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate.
What is the SMILES notation for methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate?
The canonical SMILES for methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate is COC(=O)CC(Cl)Cc1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate?
The InChIKey is BUHDRTGZAKCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-16(2,3)12-6-7-14(19-4)11(8-12)9-13(17)10-15(18)20-5/h6-8,13H,9-10H2,1-5H3.
What are the key properties of methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate?
methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate has a molecular weight of 298.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate is sourced from PubChem (CID 82352079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).