methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate

C23H18O5 — CID 10248822

IUPACmethyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1O)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C23H18O5/c1-26-20(24)15-13-16-12-14-19-22(21(16)25)28-23(27-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,25H,1H3/b15-13+
InChIKeyFPAHXCCJXSQURR-FYWRMAATSA-N
MW374.39 g/mol
LogP4.25
Rot. Bonds4

About methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate

methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 10248822) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID10248822
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Namemethyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1O)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C23H18O5/c1-26-20(24)15-13-16-12-14-19-22(21(16)25)28-23(27-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,25H,1H3/b15-13+
InChIKeyFPAHXCCJXSQURR-FYWRMAATSA-N
XLogP4.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate (CID 10248822) is methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1O)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is FPAHXCCJXSQURR-FYWRMAATSA-N. The full InChI is InChI=1S/C23H18O5/c1-26-20(24)15-13-16-12-14-19-22(21(16)25)28-23(27-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,25H,1H3/b15-13+.
What are the key properties of methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate?
methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 374.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 10248822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).