(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate

C15H14O5 — CID 8673363

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H14O5/c1-2-3-4-14(17)19-9-10-7-15(18)20-13-8-11(16)5-6-12(10)13/h3-8,16H,2,9H2,1H3/b4-3+
InChIKeyFYYDRYRVIGWALD-ONEGZZNKSA-N
MW274.27 g/mol
LogP2.51
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate (PubChem CID 8673363) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
PubChem CID8673363
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H14O5/c1-2-3-4-14(17)19-9-10-7-15(18)20-13-8-11(16)5-6-12(10)13/h3-8,16H,2,9H2,1H3/b4-3+
InChIKeyFYYDRYRVIGWALD-ONEGZZNKSA-N
XLogP2.51
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663087
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 8535591

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate (CID 8673363) is (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate is CC/C=C/C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate?
The InChIKey is FYYDRYRVIGWALD-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14O5/c1-2-3-4-14(17)19-9-10-7-15(18)20-13-8-11(16)5-6-12(10)13/h3-8,16H,2,9H2,1H3/b4-3+.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate has a molecular weight of 274.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate is sourced from PubChem (CID 8673363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).