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

C23H18O4 — CID 7780614

IUPACbenzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18O4/c24-22(14-12-17-11-13-20-21(15-17)26-16-25-20)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23H,16H2/b14-12+
InChIKeyQYPHNDVSFOMEQT-WYMLVPIESA-N
MW358.39 g/mol
LogP4.76
Rot. Bonds5

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

benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7780614) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7780614
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Namebenzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18O4/c24-22(14-12-17-11-13-20-21(15-17)26-16-25-20)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23H,16H2/b14-12+
InChIKeyQYPHNDVSFOMEQT-WYMLVPIESA-N
XLogP4.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 3051269
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 18269287
[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534638
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
[1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 46629784
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
dibenzhydryl (E)-but-2-enedioate
CID 19073748

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7780614) is benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCO2)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is QYPHNDVSFOMEQT-WYMLVPIESA-N. The full InChI is InChI=1S/C23H18O4/c24-22(14-12-17-11-13-20-21(15-17)26-16-25-20)27-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23H,16H2/b14-12+.
What are the key properties of benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7780614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).