(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate

C18H13BrO5 — CID 7959085

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
SMILESCc1c(O)ccc2c(COC(=O)c3cccc(Br)c3)cc(=O)oc12
InChIInChI=1S/C18H13BrO5/c1-10-15(20)6-5-14-12(8-16(21)24-17(10)14)9-23-18(22)11-3-2-4-13(19)7-11/h2-8,20H,9H2,1H3
InChIKeyXSJKFOOBXHVBIJ-UHFFFAOYSA-N
MW389.20 g/mol
LogP3.93
Rot. Bonds3

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate (PubChem CID 7959085) has the molecular formula C18H13BrO5 and a molecular weight of 389.20 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
PubChem CID7959085
Molecular FormulaC18H13BrO5
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
SMILESCc1c(O)ccc2c(COC(=O)c3cccc(Br)c3)cc(=O)oc12
InChIInChI=1S/C18H13BrO5/c1-10-15(20)6-5-14-12(8-16(21)24-17(10)14)9-23-18(22)11-3-2-4-13(19)7-11/h2-8,20H,9H2,1H3
InChIKeyXSJKFOOBXHVBIJ-UHFFFAOYSA-N
XLogP3.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960565
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702844
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960824
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868653
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575225

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate (CID 7959085) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate is Cc1c(O)ccc2c(COC(=O)c3cccc(Br)c3)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate?
The InChIKey is XSJKFOOBXHVBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO5/c1-10-15(20)6-5-14-12(8-16(21)24-17(10)14)9-23-18(22)11-3-2-4-13(19)7-11/h2-8,20H,9H2,1H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate has a molecular weight of 389.20 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate is sourced from PubChem (CID 7959085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).