(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C20H16O5S — CID 7953183

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C20H16O5S/c1-26-16-6-2-13(3-7-16)4-9-19(22)24-12-14-10-20(23)25-18-11-15(21)5-8-17(14)18/h2-11,21H,12H2,1H3/b9-4+
InChIKeyRDIITSNGADKZDG-RUDMXATFSA-N
MW368.41 g/mol
LogP3.98
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953183) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953183
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C20H16O5S/c1-26-16-6-2-13(3-7-16)4-9-19(22)24-12-14-10-20(23)25-18-11-15(21)5-8-17(14)18/h2-11,21H,12H2,1H3/b9-4+
InChIKeyRDIITSNGADKZDG-RUDMXATFSA-N
XLogP3.98
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-bromophenyl)prop-2-enoate
CID 8663087
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-methyl-2-oxochromen-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4264790
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(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
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953183) is (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is RDIITSNGADKZDG-RUDMXATFSA-N. The full InChI is InChI=1S/C20H16O5S/c1-26-16-6-2-13(3-7-16)4-9-19(22)24-12-14-10-20(23)25-18-11-15(21)5-8-17(14)18/h2-11,21H,12H2,1H3/b9-4+.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 368.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).