4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid

C18H25BrO5 — CID 21286995

IUPAC4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
SMILESCCCc1c(OCCCC(=O)O)ccc(C(C)=O)c1OCCCBr
InChIInChI=1S/C18H25BrO5/c1-3-6-15-16(23-11-4-7-17(21)22)9-8-14(13(2)20)18(15)24-12-5-10-19/h8-9H,3-7,10-12H2,1-2H3,(H,21,22)
InChIKeyNGWSTTNNCKXFAL-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.25
Rot. Bonds12

About 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid

4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid (PubChem CID 21286995) has the molecular formula C18H25BrO5 and a molecular weight of 401.30 g/mol. Its IUPAC name is 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
PubChem CID21286995
Molecular FormulaC18H25BrO5
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Name4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
SMILESCCCc1c(OCCCC(=O)O)ccc(C(C)=O)c1OCCCBr
InChIInChI=1S/C18H25BrO5/c1-3-6-15-16(23-11-4-7-17(21)22)9-8-14(13(2)20)18(15)24-12-5-10-19/h8-9H,3-7,10-12H2,1-2H3,(H,21,22)
InChIKeyNGWSTTNNCKXFAL-UHFFFAOYSA-N
XLogP4.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
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

ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
CID 14330003
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
CID 15712393
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
CID 14330011
ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
CID 15712407
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
CID 54012758
4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
CID 23318397
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid?
The IUPAC name of 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid (CID 21286995) is 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid is CCCc1c(OCCCC(=O)O)ccc(C(C)=O)c1OCCCBr.
What is the InChIKey of 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid?
The InChIKey is NGWSTTNNCKXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO5/c1-3-6-15-16(23-11-4-7-17(21)22)9-8-14(13(2)20)18(15)24-12-5-10-19/h8-9H,3-7,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid?
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid has a molecular weight of 401.30 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid is sourced from PubChem (CID 21286995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).