methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate

C26H23NO5 — CID 59642997

IUPACmethyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(C)C)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C26H23NO5/c1-27(2)23(28)15-14-18-16-21(25(29)30-3)24-22(17-18)31-26(32-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3/b15-14+
InChIKeyGCUCFYVSWXTDDE-CCEZHUSRSA-N
MW429.47 g/mol
LogP4.25
Rot. Bonds5

About methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate

methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate (PubChem CID 59642997) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate
PubChem CID59642997
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Namemethyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(C)C)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C26H23NO5/c1-27(2)23(28)15-14-18-16-21(25(29)30-3)24-22(17-18)31-26(32-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3/b15-14+
InChIKeyGCUCFYVSWXTDDE-CCEZHUSRSA-N
XLogP4.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
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 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate (CID 59642997) is methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate is COC(=O)c1cc(/C=C/C(=O)N(C)C)cc2c1OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate?
The InChIKey is GCUCFYVSWXTDDE-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H23NO5/c1-27(2)23(28)15-14-18-16-21(25(29)30-3)24-22(17-18)31-26(32-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3/b15-14+.
What are the key properties of methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate?
methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 59642997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).