ethyl 4-chloro-4-(3-methoxyphenyl)butanoate

C13H17ClO3 — CID 82366901

IUPACethyl 4-chloro-4-(3-methoxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1cccc(OC)c1
InChIInChI=1S/C13H17ClO3/c1-3-17-13(15)8-7-12(14)10-5-4-6-11(9-10)16-2/h4-6,9,12H,3,7-8H2,1-2H3
InChIKeyIJXBVLPVCRXBCC-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.32
Rot. Bonds6

About ethyl 4-chloro-4-(3-methoxyphenyl)butanoate

ethyl 4-chloro-4-(3-methoxyphenyl)butanoate (PubChem CID 82366901) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 4-chloro-4-(3-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(3-methoxyphenyl)butanoate
PubChem CID82366901
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-chloro-4-(3-methoxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1cccc(OC)c1
InChIInChI=1S/C13H17ClO3/c1-3-17-13(15)8-7-12(14)10-5-4-6-11(9-10)16-2/h4-6,9,12H,3,7-8H2,1-2H3
InChIKeyIJXBVLPVCRXBCC-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.32
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

ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
ethyl (3S)-3-(furan-2-yl)-3-(3-methoxyphenyl)propanoate
CID 132919286
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(3-methoxyphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(3-methoxyphenyl)butanoate (CID 82366901) is ethyl 4-chloro-4-(3-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(3-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(3-methoxyphenyl)butanoate is CCOC(=O)CCC(Cl)c1cccc(OC)c1.
What is the InChIKey of ethyl 4-chloro-4-(3-methoxyphenyl)butanoate?
The InChIKey is IJXBVLPVCRXBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-17-13(15)8-7-12(14)10-5-4-6-11(9-10)16-2/h4-6,9,12H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-(3-methoxyphenyl)butanoate?
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate has a molecular weight of 256.73 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(3-methoxyphenyl)butanoate is sourced from PubChem (CID 82366901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).