5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one

C21H26O5 — CID 5468947

IUPAC5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
SMILESC/C=C(\C)C(=O)c1c(OCC)cc(OCC)c2c(CCC)cc(=O)oc12
InChIInChI=1S/C21H26O5/c1-6-10-14-11-17(22)26-21-18(14)15(24-8-3)12-16(25-9-4)19(21)20(23)13(5)7-2/h7,11-12H,6,8-10H2,1-5H3/b13-7+
InChIKeyASXYHYBARCQXOB-NTUHNPAUSA-N
MW358.43 g/mol
LogP4.69
Rot. Bonds8

About 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one

5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one (PubChem CID 5468947) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one.

Molecular Properties

Compound Name5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
PubChem CID5468947
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
SMILESC/C=C(\C)C(=O)c1c(OCC)cc(OCC)c2c(CCC)cc(=O)oc12
InChIInChI=1S/C21H26O5/c1-6-10-14-11-17(22)26-21-18(14)15(24-8-3)12-16(25-9-4)19(21)20(23)13(5)7-2/h7,11-12H,6,8-10H2,1-5H3/b13-7+
InChIKeyASXYHYBARCQXOB-NTUHNPAUSA-N
XLogP4.69
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
CID 5275308
10-hydroxy-8,9-dimethyl-5-propoxy-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
CID 154443720
10-hydroxy-8,9-dimethyl-4-propyl-5-prop-2-ynoxy-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
CID 500215
8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
CID 5275315
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
8-(1-aminopropyl)-5,7-dimethoxy-4-propylchromen-2-one
CID 5270980
8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane
CID 142170897
5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one
CID 143802485
8-(cyclopentene-1-carbonyl)-5-methyl-7-phosphanyloxy-4-propylchromen-2-one
CID 143802468
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 8016346
6-ethoxy-4-propylchromen-2-one
CID 134087770

Frequently Asked Questions

What is the IUPAC name of 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
The IUPAC name of 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one (CID 5468947) is 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one.
What is the SMILES notation for 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
The canonical SMILES for 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one is C/C=C(\C)C(=O)c1c(OCC)cc(OCC)c2c(CCC)cc(=O)oc12.
What is the InChIKey of 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
The InChIKey is ASXYHYBARCQXOB-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-10-14-11-17(22)26-21-18(14)15(24-8-3)12-16(25-9-4)19(21)20(23)13(5)7-2/h7,11-12H,6,8-10H2,1-5H3/b13-7+.
What are the key properties of 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one has a molecular weight of 358.43 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one is sourced from PubChem (CID 5468947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).