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

C21H17BrO6 — CID 25187919

IUPAC(3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCCCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1
InChIInChI=1S/C21H17BrO6/c1-2-4-19(23)26-12-13-7-8-18-14(9-13)10-17(21(25)28-18)20(24)27-16-6-3-5-15(22)11-16/h3,5-11H,2,4,12H2,1H3
InChIKeyXFXPJRXXRYXNMT-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.62
Rot. Bonds6

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

(3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 25187919) has the molecular formula C21H17BrO6 and a molecular weight of 445.27 g/mol. Its IUPAC name is (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID25187919
Molecular FormulaC21H17BrO6
Molecular Weight445.27 g/mol
Exact Mass444.02
IUPAC Name(3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCCCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1
InChIInChI=1S/C21H17BrO6/c1-2-4-19(23)26-12-13-7-8-18-14(9-13)10-17(21(25)28-18)20(24)27-16-6-3-5-15(22)11-16/h3,5-11H,2,4,12H2,1H3
InChIKeyXFXPJRXXRYXNMT-UHFFFAOYSA-N
XLogP4.62
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.62
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

3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
DRAinh-A250
CID 1800733
8-Bromo-6-methyl-3-(4''-methoxyphenyl)coumarin
CID 46933990
3-(3-Bromophenyl)-6-methylchromen-2-one
CID 46895501
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
3-(2-Bromophenyl)-6-methylcoumarin
CID 49864488
phenyl 6-methyl-2-oxo-2H-chromene-3-carboxylate
CID 10516846
8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 2-bromobenzoate
CID 1185328
7-[(3-Bromophenyl)methoxy]-4-methoxychromen-2-one
CID 76320916
7-[(3-Bromophenyl)methoxy]-4-ethoxychromen-2-one
CID 76324582

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate (CID 25187919) is (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate is CCCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1.
What is the InChIKey of (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is XFXPJRXXRYXNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO6/c1-2-4-19(23)26-12-13-7-8-18-14(9-13)10-17(21(25)28-18)20(24)27-16-6-3-5-15(22)11-16/h3,5-11H,2,4,12H2,1H3.
What are the key properties of (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate?
(3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 25187919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).