4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid

C14H17ClO4 — CID 58833566

IUPAC4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
SMILESCCCCOc1ccc(C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-2-3-8-19-13-6-4-10(9-11(13)15)12(16)5-7-14(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)
InChIKeyRXJZVSBJYUAZCV-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.57
Rot. Bonds8

About 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid

4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid (PubChem CID 58833566) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
PubChem CID58833566
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
SMILESCCCCOc1ccc(C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-2-3-8-19-13-6-4-10(9-11(13)15)12(16)5-7-14(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)
InChIKeyRXJZVSBJYUAZCV-UHFFFAOYSA-N
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
1-[4-(2-butoxyethoxy)-3-chlorophenyl]ethanone
CID 55132462
3-chloro-4-dodecoxybenzamide
CID 172740881
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid (CID 58833566) is 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid is CCCCOc1ccc(C(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid?
The InChIKey is RXJZVSBJYUAZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-2-3-8-19-13-6-4-10(9-11(13)15)12(16)5-7-14(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18).
What are the key properties of 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid?
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 58833566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).