(3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate

C22H19BrO6 — CID 25188178

IUPAC(3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(C)(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1
InChIInChI=1S/C22H19BrO6/c1-22(2,3)21(26)27-12-13-7-8-18-14(9-13)10-17(20(25)29-18)19(24)28-16-6-4-5-15(23)11-16/h4-11H,12H2,1-3H3
InChIKeyXLNXECIFWXDPTH-UHFFFAOYSA-N
MW459.29 g/mol
LogP4.86
Rot. Bonds4

About (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate

(3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 25188178) has the molecular formula C22H19BrO6 and a molecular weight of 459.29 g/mol. Its IUPAC name is (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID25188178
Molecular FormulaC22H19BrO6
Molecular Weight459.29 g/mol
Exact Mass458.04
IUPAC Name(3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(C)(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1
InChIInChI=1S/C22H19BrO6/c1-22(2,3)21(26)27-12-13-7-8-18-14(9-13)10-17(20(25)29-18)19(24)28-16-6-4-5-15(23)11-16/h4-11H,12H2,1-3H3
InChIKeyXLNXECIFWXDPTH-UHFFFAOYSA-N
XLogP4.86
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 54.86
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-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate (CID 25188178) is (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate is CC(C)(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1.
What is the InChIKey of (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is XLNXECIFWXDPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO6/c1-22(2,3)21(26)27-12-13-7-8-18-14(9-13)10-17(20(25)29-18)19(24)28-16-6-4-5-15(23)11-16/h4-11H,12H2,1-3H3.
What are the key properties of (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate?
(3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 459.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 25188178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).