4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid

C20H23ClO3 — CID 22616580

IUPAC4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid
SMILESCC(Cl)CCOc1ccc(CCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C20H23ClO3/c1-15(21)12-13-24-19-11-10-16(6-5-9-20(22)23)14-18(19)17-7-3-2-4-8-17/h2-4,7-8,10-11,14-15H,5-6,9,12-13H2,1H3,(H,22,23)
InChIKeyNOYNIWWXXTXALW-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.16
Rot. Bonds9

About 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid

4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid (PubChem CID 22616580) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid
PubChem CID22616580
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid
SMILESCC(Cl)CCOc1ccc(CCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C20H23ClO3/c1-15(21)12-13-24-19-11-10-16(6-5-9-20(22)23)14-18(19)17-7-3-2-4-8-17/h2-4,7-8,10-11,14-15H,5-6,9,12-13H2,1H3,(H,22,23)
InChIKeyNOYNIWWXXTXALW-UHFFFAOYSA-N
XLogP5.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
CID 22616574
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate
CID 22616555
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid
CID 174335614
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
1-methoxy-4-[12-(4-methoxy-3-phenylphenyl)dodecyl]-2-propan-2-ylbenzene
CID 11569608
2-(3-phenyl-4-propoxyphenyl)ethanamine
CID 170888303
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208829
3-[3-[2-(2-phenylphenoxy)ethoxy]phenyl]propanoic acid
CID 22686429

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid?
The IUPAC name of 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid (CID 22616580) is 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid.
What is the SMILES notation for 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid?
The canonical SMILES for 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid is CC(Cl)CCOc1ccc(CCCC(=O)O)cc1-c1ccccc1.
What is the InChIKey of 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid?
The InChIKey is NOYNIWWXXTXALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-15(21)12-13-24-19-11-10-16(6-5-9-20(22)23)14-18(19)17-7-3-2-4-8-17/h2-4,7-8,10-11,14-15H,5-6,9,12-13H2,1H3,(H,22,23).
What are the key properties of 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid?
4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid has a molecular weight of 346.85 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid is sourced from PubChem (CID 22616580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).