ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate

C17H23ClO4 — CID 59651987

IUPACethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)(C)C(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C17H23ClO4/c1-4-21-15(19)12-17(2,3)16(20)13-6-8-14(9-7-13)22-11-5-10-18/h6-9H,4-5,10-12H2,1-3H3
InChIKeyLUXIPTHMVVCOLW-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.86
Rot. Bonds9

About ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate

ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate (PubChem CID 59651987) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate
PubChem CID59651987
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Nameethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)(C)C(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C17H23ClO4/c1-4-21-15(19)12-17(2,3)16(20)13-6-8-14(9-7-13)22-11-5-10-18/h6-9H,4-5,10-12H2,1-3H3
InChIKeyLUXIPTHMVVCOLW-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
CID 163215959
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
5-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylpentan-1-one
CID 169026151
4-butoxybenzamide;ethyl carbonochloridate
CID 174486229
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
CID 55071355
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate (CID 59651987) is ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate is CCOC(=O)CC(C)(C)C(=O)c1ccc(OCCCCl)cc1.
What is the InChIKey of ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate?
The InChIKey is LUXIPTHMVVCOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-4-21-15(19)12-17(2,3)16(20)13-6-8-14(9-7-13)22-11-5-10-18/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate?
ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate has a molecular weight of 326.82 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 59651987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).