ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate

C20H16O7 — CID 30105048

IUPACethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1Oc1ccccc1
InChIInChI=1S/C20H16O7/c1-3-24-20(23)19-18(26-13-7-5-4-6-8-13)17(22)15-10-9-14(25-12(2)21)11-16(15)27-19/h4-11H,3H2,1-2H3
InChIKeyYQXMKSBIRDRZES-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.69
Rot. Bonds5

About ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate

ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate (PubChem CID 30105048) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
PubChem CID30105048
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Nameethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1Oc1ccccc1
InChIInChI=1S/C20H16O7/c1-3-24-20(23)19-18(26-13-7-5-4-6-8-13)17(22)15-10-9-14(25-12(2)21)11-16(15)27-19/h4-11H,3H2,1-2H3
InChIKeyYQXMKSBIRDRZES-UHFFFAOYSA-N
XLogP3.69
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
CID 14844856
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
CID 23734294

Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate?
The IUPAC name of ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate (CID 30105048) is ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate.
What is the SMILES notation for ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate?
The canonical SMILES for ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate is CCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1Oc1ccccc1.
What is the InChIKey of ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate?
The InChIKey is YQXMKSBIRDRZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c1-3-24-20(23)19-18(26-13-7-5-4-6-8-13)17(22)15-10-9-14(25-12(2)21)11-16(15)27-19/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate?
ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate has a molecular weight of 368.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate is sourced from PubChem (CID 30105048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).