3-[(4-butylphenyl)methoxy]benzoic acid

C18H20O3 — CID 66912959

IUPAC3-[(4-butylphenyl)methoxy]benzoic acid
SMILESCCCCc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H20O3/c1-2-3-5-14-8-10-15(11-9-14)13-21-17-7-4-6-16(12-17)18(19)20/h4,6-12H,2-3,5,13H2,1H3,(H,19,20)
InChIKeyLBJBKXRVLCJFRS-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.31
Rot. Bonds7

About 3-[(4-butylphenyl)methoxy]benzoic acid

3-[(4-butylphenyl)methoxy]benzoic acid (PubChem CID 66912959) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(4-butylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(4-butylphenyl)methoxy]benzoic acid
PubChem CID66912959
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name3-[(4-butylphenyl)methoxy]benzoic acid
SMILESCCCCc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H20O3/c1-2-3-5-14-8-10-15(11-9-14)13-21-17-7-4-6-16(12-17)18(19)20/h4,6-12H,2-3,5,13H2,1H3,(H,19,20)
InChIKeyLBJBKXRVLCJFRS-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butylphenyl)benzoic acid
CID 2757303
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
3-[[butyl(methyl)amino]methoxy]benzoic acid
CID 22684745
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
N-pentyl-3-phenylmethoxybenzamide
CID 112759707
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylphenyl)methoxy]benzoic acid?
The IUPAC name of 3-[(4-butylphenyl)methoxy]benzoic acid (CID 66912959) is 3-[(4-butylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(4-butylphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-[(4-butylphenyl)methoxy]benzoic acid is CCCCc1ccc(COc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-butylphenyl)methoxy]benzoic acid?
The InChIKey is LBJBKXRVLCJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-3-5-14-8-10-15(11-9-14)13-21-17-7-4-6-16(12-17)18(19)20/h4,6-12H,2-3,5,13H2,1H3,(H,19,20).
What are the key properties of 3-[(4-butylphenyl)methoxy]benzoic acid?
3-[(4-butylphenyl)methoxy]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 66912959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).