3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid

C22H18O3 — CID 57066930

IUPAC3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccccc2)c(C=Cc2ccccc2)c1
InChIInChI=1S/C22H18O3/c23-22(24)20-13-14-21(25-16-18-9-5-2-6-10-18)19(15-20)12-11-17-7-3-1-4-8-17/h1-15H,16H2,(H,23,24)
InChIKeyVYHPWXXIRNVYMY-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.13
Rot. Bonds6

About 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid

3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid (PubChem CID 57066930) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
PubChem CID57066930
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccccc2)c(C=Cc2ccccc2)c1
InChIInChI=1S/C22H18O3/c23-22(24)20-13-14-21(25-16-18-9-5-2-6-10-18)19(15-20)12-11-17-7-3-1-4-8-17/h1-15H,16H2,(H,23,24)
InChIKeyVYHPWXXIRNVYMY-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 18973994
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
4-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 10714433
2-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 54000159
3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid
CID 138583542
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
CID 70346049
4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
CID 59154492
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid (CID 57066930) is 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid is O=C(O)c1ccc(OCc2ccccc2)c(C=Cc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid?
The InChIKey is VYHPWXXIRNVYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c23-22(24)20-13-14-21(25-16-18-9-5-2-6-10-18)19(15-20)12-11-17-7-3-1-4-8-17/h1-15H,16H2,(H,23,24).
What are the key properties of 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid?
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid has a molecular weight of 330.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 57066930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).