3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid

C22H28O3 — CID 123688652

IUPAC3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid
SMILESCCc1cc(C(=O)O)ccc1OCCC(CC)CCc1ccccc1
InChIInChI=1S/C22H28O3/c1-3-17(10-11-18-8-6-5-7-9-18)14-15-25-21-13-12-20(22(23)24)16-19(21)4-2/h5-9,12-13,16-17H,3-4,10-11,14-15H2,1-2H3,(H,23,24)
InChIKeyZAXNNUUWWNBQNF-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.38
Rot. Bonds10

About 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid

3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid (PubChem CID 123688652) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid.

Molecular Properties

Compound Name3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid
PubChem CID123688652
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid
SMILESCCc1cc(C(=O)O)ccc1OCCC(CC)CCc1ccccc1
InChIInChI=1S/C22H28O3/c1-3-17(10-11-18-8-6-5-7-9-18)14-15-25-21-13-12-20(22(23)24)16-19(21)4-2/h5-9,12-13,16-17H,3-4,10-11,14-15H2,1-2H3,(H,23,24)
InChIKeyZAXNNUUWWNBQNF-UHFFFAOYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
4-[2-[2-(2-ethylphenyl)phenoxy]ethyl]benzoic acid
CID 67576442
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
(3S,7R)-3,7-diethyl-9-phenylnonan-2-one
CID 101041675
3-(2-aminoethyl)-4-ethoxybenzoic acid
CID 82052276
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
3,4-diethoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 798797
1-[2-(2-ethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 112971668
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid?
The IUPAC name of 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid (CID 123688652) is 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid.
What is the SMILES notation for 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid?
The canonical SMILES for 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid is CCc1cc(C(=O)O)ccc1OCCC(CC)CCc1ccccc1.
What is the InChIKey of 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid?
The InChIKey is ZAXNNUUWWNBQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-17(10-11-18-8-6-5-7-9-18)14-15-25-21-13-12-20(22(23)24)16-19(21)4-2/h5-9,12-13,16-17H,3-4,10-11,14-15H2,1-2H3,(H,23,24).
What are the key properties of 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid?
3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid is sourced from PubChem (CID 123688652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).