ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

C20H23NO5 — CID 136750483

IUPACethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCC(C)(C)CO3)N=C1C
InChIInChI=1S/C20H23NO5/c1-5-24-19(23)17-12(2)21-14(18(17)22)8-13-6-7-15-16(9-13)26-11-20(3,4)10-25-15/h6-9,22H,5,10-11H2,1-4H3/b14-8+
InChIKeyQQVARMHRQNTDPD-RIYZIHGNSA-N
MW357.41 g/mol
LogP3.67
Rot. Bonds3

About ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 136750483) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID136750483
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCC(C)(C)CO3)N=C1C
InChIInChI=1S/C20H23NO5/c1-5-24-19(23)17-12(2)21-14(18(17)22)8-13-6-7-15-16(9-13)26-11-20(3,4)10-25-15/h6-9,22H,5,10-11H2,1-4H3/b14-8+
InChIKeyQQVARMHRQNTDPD-RIYZIHGNSA-N
XLogP3.67
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 136750483) is ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCC(C)(C)CO3)N=C1C.
What is the InChIKey of ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is QQVARMHRQNTDPD-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-24-19(23)17-12(2)21-14(18(17)22)8-13-6-7-15-16(9-13)26-11-20(3,4)10-25-15/h6-9,22H,5,10-11H2,1-4H3/b14-8+.
What are the key properties of ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 136750483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).