4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate

C21H19BrO6 — CID 53486698

IUPAC4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
SMILESO=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCCCBr
InChIInChI=1S/C21H19BrO6/c22-8-4-5-9-26-20(25)13-27-15-10-16(23)21-17(24)12-18(28-19(21)11-15)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2
InChIKeyANHWBTSSEXUUPT-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.26
Rot. Bonds8

About 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate

4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate (PubChem CID 53486698) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate.

Molecular Properties

Compound Name4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
PubChem CID53486698
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Name4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
SMILESO=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCCCBr
InChIInChI=1S/C21H19BrO6/c22-8-4-5-9-26-20(25)13-27-15-10-16(23)21-17(24)12-18(28-19(21)11-15)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2
InChIKeyANHWBTSSEXUUPT-UHFFFAOYSA-N
XLogP4.26
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
CID 46887221
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
5-hydroxy-7-[2-(4-nitrophenyl)-2-oxoethoxy]-2-phenylchromen-4-one
CID 23960319
5-hydroxy-2-phenyl-7-(4-piperidin-4-ylbutoxy)chromen-4-one
CID 68755771
7-[2-(benzylamino)ethoxy]-5-hydroxy-2-phenylchromen-4-one
CID 46898624
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 71723599
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
1-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid
CID 29147856

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?
The IUPAC name of 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate (CID 53486698) is 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate.
What is the SMILES notation for 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?
The canonical SMILES for 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate is O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCCCBr.
What is the InChIKey of 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?
The InChIKey is ANHWBTSSEXUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO6/c22-8-4-5-9-26-20(25)13-27-15-10-16(23)21-17(24)12-18(28-19(21)11-15)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2.
What are the key properties of 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?
4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate has a molecular weight of 447.28 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 53486698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).