[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate

C25H29NO5 — CID 44561921

IUPAC[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c(C)c1
InChIInChI=1S/C25H29NO5/c1-16-10-17(2)22(18(3)11-16)24(29)30-15-25(14-27)13-20(23(28)31-25)12-19-6-8-21(9-7-19)26(4)5/h6-12,27H,13-15H2,1-5H3/b20-12-
InChIKeyRRLDMIXAFYGGJG-NDENLUEZSA-N
MW423.51 g/mol
LogP3.60
Rot. Bonds6

About [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate

[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 44561921) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID44561921
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c(C)c1
InChIInChI=1S/C25H29NO5/c1-16-10-17(2)22(18(3)11-16)24(29)30-15-25(14-27)13-20(23(28)31-25)12-19-6-8-21(9-7-19)26(4)5/h6-12,27H,13-15H2,1-5H3/b20-12-
InChIKeyRRLDMIXAFYGGJG-NDENLUEZSA-N
XLogP3.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The IUPAC name of [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate (CID 44561921) is [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c(C)c1.
What is the InChIKey of [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is RRLDMIXAFYGGJG-NDENLUEZSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16-10-17(2)22(18(3)11-16)24(29)30-15-25(14-27)13-20(23(28)31-25)12-19-6-8-21(9-7-19)26(4)5/h6-12,27H,13-15H2,1-5H3/b20-12-.
What are the key properties of [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 423.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 44561921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).