[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate

C21H27BrO5 — CID 44561884

IUPAC[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H27BrO5/c1-3-5-16(6-4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11-
InChIKeyPIHGHHLPHXABGM-BOPFTXTBSA-N
MW439.35 g/mol
LogP4.27
Rot. Bonds9

About [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate

[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 44561884) has the molecular formula C21H27BrO5 and a molecular weight of 439.35 g/mol. Its IUPAC name is [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
PubChem CID44561884
Molecular FormulaC21H27BrO5
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Name[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H27BrO5/c1-3-5-16(6-4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11-
InChIKeyPIHGHHLPHXABGM-BOPFTXTBSA-N
XLogP4.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.27
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 [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (CID 44561884) is [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is PIHGHHLPHXABGM-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H27BrO5/c1-3-5-16(6-4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11-.
What are the key properties of [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 439.35 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 44561884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).