4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid

C22H18O3 — CID 22400872

IUPAC4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1ccccc1COc1ccccc1
InChIInChI=1S/C22H18O3/c1-16(17-11-13-18(14-12-17)22(23)24)21-10-6-5-7-19(21)15-25-20-8-3-2-4-9-20/h2-14H,1,15H2,(H,23,24)
InChIKeyACYRKBFVTKQYQL-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.03
Rot. Bonds6

About 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid

4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid (PubChem CID 22400872) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid
PubChem CID22400872
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1ccccc1COc1ccccc1
InChIInChI=1S/C22H18O3/c1-16(17-11-13-18(14-12-17)22(23)24)21-10-6-5-7-19(21)15-25-20-8-3-2-4-9-20/h2-14H,1,15H2,(H,23,24)
InChIKeyACYRKBFVTKQYQL-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
CID 67883357
CID 67883357
N,N-dimethyl-2-(phenoxymethyl)benzamide
CID 134022314
4-phenylmethoxybenzoic acid
CID 68896574
[2-(phenoxymethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 78774462
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
2-hydroxy-1-[2-(phenoxymethyl)phenyl]-2-phenylethanone
CID 118160863
(2-amino-2-oxoethyl) 2-(phenoxymethyl)benzoate
CID 7949384
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
N,N-diethyl-2-(phenoxymethyl)benzamide
CID 78777252
2-(phenoxymethyl)-N-prop-2-enylbenzamide
CID 9399802

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid (CID 22400872) is 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1ccccc1COc1ccccc1.
What is the InChIKey of 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid?
The InChIKey is ACYRKBFVTKQYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-16(17-11-13-18(14-12-17)22(23)24)21-10-6-5-7-19(21)15-25-20-8-3-2-4-9-20/h2-14H,1,15H2,(H,23,24).
What are the key properties of 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid?
4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(phenoxymethyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 22400872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).