(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C22H16O4 — CID 7926516

IUPAC(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16O4/c23-22(13-7-16-6-12-20-21(14-16)25-15-24-20)26-19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-14H,15H2/b13-7+
InChIKeyHFEHISPTZVSSFI-NTUHNPAUSA-N
MW344.37 g/mol
LogP4.70
Rot. Bonds4

About (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7926516) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7926516
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16O4/c23-22(13-7-16-6-12-20-21(14-16)25-15-24-20)26-19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-14H,15H2/b13-7+
InChIKeyHFEHISPTZVSSFI-NTUHNPAUSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125464
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7926516) is (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCO2)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is HFEHISPTZVSSFI-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H16O4/c23-22(13-7-16-6-12-20-21(14-16)25-15-24-20)26-19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-14H,15H2/b13-7+.
What are the key properties of (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 344.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).