(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate

C19H16O5S — CID 4544422

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
SMILESCOc1ccc2c(COC(=O)CSc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H16O5S/c1-22-14-7-8-16-13(9-18(20)24-17(16)10-14)11-23-19(21)12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyOJVBYMKYEGOLJA-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.64
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate (PubChem CID 4544422) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
PubChem CID4544422
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
SMILESCOc1ccc2c(COC(=O)CSc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H16O5S/c1-22-14-7-8-16-13(9-18(20)24-17(16)10-14)11-23-19(21)12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyOJVBYMKYEGOLJA-UHFFFAOYSA-N
XLogP3.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 5210794
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648793

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate (CID 4544422) is (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate is COc1ccc2c(COC(=O)CSc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate?
The InChIKey is OJVBYMKYEGOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-22-14-7-8-16-13(9-18(20)24-17(16)10-14)11-23-19(21)12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate has a molecular weight of 356.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 4544422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).