4-[3-(2-phenoxyphenyl)propoxy]benzoic acid

C22H20O4 — CID 57156772

IUPAC4-[3-(2-phenoxyphenyl)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C22H20O4/c23-22(24)18-12-14-19(15-13-18)25-16-6-8-17-7-4-5-11-21(17)26-20-9-2-1-3-10-20/h1-5,7,9-15H,6,8,16H2,(H,23,24)
InChIKeyNNABLEDYQRJRGG-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.19
Rot. Bonds8

About 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid

4-[3-(2-phenoxyphenyl)propoxy]benzoic acid (PubChem CID 57156772) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-phenoxyphenyl)propoxy]benzoic acid
PubChem CID57156772
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name4-[3-(2-phenoxyphenyl)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C22H20O4/c23-22(24)18-12-14-19(15-13-18)25-16-6-8-17-7-4-5-11-21(17)26-20-9-2-1-3-10-20/h1-5,7,9-15H,6,8,16H2,(H,23,24)
InChIKeyNNABLEDYQRJRGG-UHFFFAOYSA-N
XLogP5.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838
4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014
4-[(2-phenoxyphenyl)methylamino]benzoic acid
CID 71055366
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
3,4-diphenoxybenzoic acid
CID 70590459
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
3-(2-phenoxyphenyl)propan-1-amine;phosphane
CID 175469418

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid?
The IUPAC name of 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid (CID 57156772) is 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid is O=C(O)c1ccc(OCCCc2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid?
The InChIKey is NNABLEDYQRJRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-22(24)18-12-14-19(15-13-18)25-16-6-8-17-7-4-5-11-21(17)26-20-9-2-1-3-10-20/h1-5,7,9-15H,6,8,16H2,(H,23,24).
What are the key properties of 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid?
4-[3-(2-phenoxyphenyl)propoxy]benzoic acid has a molecular weight of 348.40 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenoxyphenyl)propoxy]benzoic acid is sourced from PubChem (CID 57156772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).