ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate

C20H15ClO7 — CID 19179575

IUPACethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C20H15ClO7/c1-2-25-19(23)16-9-12-3-6-15(10-17(12)28-20(16)24)27-18(22)11-26-14-7-4-13(21)5-8-14/h3-10H,2,11H2,1H3
InChIKeyMMHIWLAVYCCNSA-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.61
Rot. Bonds6

About ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate

ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate (PubChem CID 19179575) has the molecular formula C20H15ClO7 and a molecular weight of 402.79 g/mol. Its IUPAC name is ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
PubChem CID19179575
Molecular FormulaC20H15ClO7
Molecular Weight402.79 g/mol
Exact Mass402.05
IUPAC Nameethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C20H15ClO7/c1-2-25-19(23)16-9-12-3-6-15(10-17(12)28-20(16)24)27-18(22)11-26-14-7-4-13(21)5-8-14/h3-10H,2,11H2,1H3
InChIKeyMMHIWLAVYCCNSA-UHFFFAOYSA-N
XLogP3.61
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate (CID 19179575) is ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The InChIKey is MMHIWLAVYCCNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO7/c1-2-25-19(23)16-9-12-3-6-15(10-17(12)28-20(16)24)27-18(22)11-26-14-7-4-13(21)5-8-14/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate has a molecular weight of 402.79 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19179575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).