2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid

C23H21ClO3 — CID 71053481

IUPAC2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
SMILESCCCCOc1cc(Cl)ccc1-c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C23H21ClO3/c1-2-3-14-27-22-15-16(24)12-13-20(22)18-9-5-4-8-17(18)19-10-6-7-11-21(19)23(25)26/h4-13,15H,2-3,14H2,1H3,(H,25,26)
InChIKeyQNWFNKCFIYBSLP-UHFFFAOYSA-N
MW380.87 g/mol
LogP6.55
Rot. Bonds7

About 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid

2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid (PubChem CID 71053481) has the molecular formula C23H21ClO3 and a molecular weight of 380.87 g/mol. Its IUPAC name is 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
PubChem CID71053481
Molecular FormulaC23H21ClO3
Molecular Weight380.87 g/mol
Exact Mass380.12
IUPAC Name2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
SMILESCCCCOc1cc(Cl)ccc1-c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C23H21ClO3/c1-2-3-14-27-22-15-16(24)12-13-20(22)18-9-5-4-8-17(18)19-10-6-7-11-21(19)23(25)26/h4-13,15H,2-3,14H2,1H3,(H,25,26)
InChIKeyQNWFNKCFIYBSLP-UHFFFAOYSA-N
XLogP6.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.87
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
CID 90412939
2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
4-chloro-2-(2-propoxyphenoxy)benzoic acid
CID 63082699
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
2-butoxybenzoic acid;carbonic acid
CID 137455653
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
2-(2-butoxyphenyl)benzamide
CID 174985404
2-(2-chloro-4-ethoxyphenyl)benzoic acid
CID 53218434
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
2-butoxy-5-chlorobenzohydrazide
CID 54795706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid (CID 71053481) is 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid is CCCCOc1cc(Cl)ccc1-c1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid?
The InChIKey is QNWFNKCFIYBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO3/c1-2-3-14-27-22-15-16(24)12-13-20(22)18-9-5-4-8-17(18)19-10-6-7-11-21(19)23(25)26/h4-13,15H,2-3,14H2,1H3,(H,25,26).
What are the key properties of 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid?
2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid has a molecular weight of 380.87 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid is sourced from PubChem (CID 71053481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).