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

C21H17BrO7 — CID 19179984

IUPACethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O
InChIInChI=1S/C21H17BrO7/c1-3-26-20(24)15-9-13-5-6-14(10-18(13)29-21(15)25)28-19(23)11-27-17-7-4-12(2)8-16(17)22/h4-10H,3,11H2,1-2H3
InChIKeyPCRMDVVXUGFPKP-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.03
Rot. Bonds6

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

ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate (PubChem CID 19179984) has the molecular formula C21H17BrO7 and a molecular weight of 461.26 g/mol. Its IUPAC name is ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
PubChem CID19179984
Molecular FormulaC21H17BrO7
Molecular Weight461.26 g/mol
Exact Mass460.02
IUPAC Nameethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O
InChIInChI=1S/C21H17BrO7/c1-3-26-20(24)15-9-13-5-6-14(10-18(13)29-21(15)25)28-19(23)11-27-17-7-4-12(2)8-16(17)22/h4-10H,3,11H2,1-2H3
InChIKeyPCRMDVVXUGFPKP-UHFFFAOYSA-N
XLogP4.03
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.03
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'}

Analyze ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate (CID 19179984) is ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O.
What is the InChIKey of ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The InChIKey is PCRMDVVXUGFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO7/c1-3-26-20(24)15-9-13-5-6-14(10-18(13)29-21(15)25)28-19(23)11-27-17-7-4-12(2)8-16(17)22/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate has a molecular weight of 461.26 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).