[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate

C24H29NO5 — CID 25053548

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cnc3ccccc3c2)C(=O)O1
InChIInChI=1S/C24H29NO5/c1-3-7-18(8-4-2)22(27)29-16-24(15-26)13-20(23(28)30-24)12-17-11-19-9-5-6-10-21(19)25-14-17/h5-6,9-12,14,18,26H,3-4,7-8,13,15-16H2,1-2H3/b20-12-
InChIKeyNZYNTDGHNYYHKJ-NDENLUEZSA-N
MW411.50 g/mol
LogP4.06
Rot. Bonds9

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 25053548) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
PubChem CID25053548
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cnc3ccccc3c2)C(=O)O1
InChIInChI=1S/C24H29NO5/c1-3-7-18(8-4-2)22(27)29-16-24(15-26)13-20(23(28)30-24)12-17-11-19-9-5-6-10-21(19)25-14-17/h5-6,9-12,14,18,26H,3-4,7-8,13,15-16H2,1-2H3/b20-12-
InChIKeyNZYNTDGHNYYHKJ-NDENLUEZSA-N
XLogP4.06
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate (CID 25053548) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cnc3ccccc3c2)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is NZYNTDGHNYYHKJ-NDENLUEZSA-N. The full InChI is InChI=1S/C24H29NO5/c1-3-7-18(8-4-2)22(27)29-16-24(15-26)13-20(23(28)30-24)12-17-11-19-9-5-6-10-21(19)25-14-17/h5-6,9-12,14,18,26H,3-4,7-8,13,15-16H2,1-2H3/b20-12-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 411.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 25053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).