(3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate

C21H17BrO6 — CID 25189002

IUPAC(3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1
InChIInChI=1S/C21H17BrO6/c1-12(2)19(23)26-11-13-6-7-18-14(8-13)9-17(21(25)28-18)20(24)27-16-5-3-4-15(22)10-16/h3-10,12H,11H2,1-2H3
InChIKeyMBRNQKHSBZQVMJ-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.47
Rot. Bonds5

About (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate

(3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 25189002) has the molecular formula C21H17BrO6 and a molecular weight of 445.27 g/mol. Its IUPAC name is (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID25189002
Molecular FormulaC21H17BrO6
Molecular Weight445.27 g/mol
Exact Mass444.02
IUPAC Name(3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1
InChIInChI=1S/C21H17BrO6/c1-12(2)19(23)26-11-13-6-7-18-14(8-13)9-17(21(25)28-18)20(24)27-16-5-3-4-15(22)10-16/h3-10,12H,11H2,1-2H3
InChIKeyMBRNQKHSBZQVMJ-UHFFFAOYSA-N
XLogP4.47
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

DRAinh-A250
CID 1800733
7-[(4-Bromophenyl)methoxy]-4-methylchromen-2-one
CID 886539
7-[(4-bromophenyl)methoxy]-2H-chromen-2-one
CID 2629406
Ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 731731
phenyl 6-methyl-2-oxo-2H-chromene-3-carboxylate
CID 10516846
7-[(3-Bromophenyl)methoxy]-4-methoxychromen-2-one
CID 76320916
7-[(3-Bromophenyl)methoxy]-4-ethoxychromen-2-one
CID 76324582
7-[(3-Bromophenyl)methoxy]-4-propoxychromen-2-one
CID 76328144
2-[7-[(2-Bromophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 1295810
(3-Bromophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 44405796
ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate
CID 691747
(4-Bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 7785483

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate (CID 25189002) is (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate is CC(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1.
What is the InChIKey of (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is MBRNQKHSBZQVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO6/c1-12(2)19(23)26-11-13-6-7-18-14(8-13)9-17(21(25)28-18)20(24)27-16-5-3-4-15(22)10-16/h3-10,12H,11H2,1-2H3.
What are the key properties of (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
(3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 25189002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).