(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate

C21H18O8 — CID 74763707

IUPAC(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC(=O)OCC
InChIInChI=1S/C21H18O8/c1-3-25-20(23)28-16-11-10-14-15(22)12-17(13-8-6-5-7-9-13)27-18(14)19(16)29-21(24)26-4-2/h5-12H,3-4H2,1-2H3
InChIKeyCNXUAIQVUDMMNX-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.53
Rot. Bonds5

About (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate

(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate (PubChem CID 74763707) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate.

Molecular Properties

Compound Name(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
PubChem CID74763707
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC(=O)OCC
InChIInChI=1S/C21H18O8/c1-3-25-20(23)28-16-11-10-14-15(22)12-17(13-8-6-5-7-9-13)27-18(14)19(16)29-21(24)26-4-2/h5-12H,3-4H2,1-2H3
InChIKeyCNXUAIQVUDMMNX-UHFFFAOYSA-N
XLogP4.53
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate
CID 70494272
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) N-methylcarbamate
CID 146347086
8-fluoro-7-(2-methoxyethoxy)-2-phenylchromen-4-one
CID 178046106
7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one
CID 71602903
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
[3,5-dihydroxy-2-(4-oxochromen-2-yl)phenyl] ethyl carbonate
CID 66650524
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
CID 146347181
[8-hydroxy-2-[4-[4-[methyl(triphenyl)-λ5-phosphanyl]butyl]phenyl]-4-oxochromen-7-yl] N-ethylcarbamate
CID 174293019
8-(2,4-dihydroxy-5,5-dimethyloxolan-3-yl)-7-methoxy-2-phenylchromen-4-one
CID 162974416

Frequently Asked Questions

What is the IUPAC name of (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate?
The IUPAC name of (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate (CID 74763707) is (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate.
What is the SMILES notation for (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate?
The canonical SMILES for (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate is CCOC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC(=O)OCC.
What is the InChIKey of (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate?
The InChIKey is CNXUAIQVUDMMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-3-25-20(23)28-16-11-10-14-15(22)12-17(13-8-6-5-7-9-13)27-18(14)19(16)29-21(24)26-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate?
(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate has a molecular weight of 398.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate is sourced from PubChem (CID 74763707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).