(7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate

C18H13BrO4 — CID 2627647

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3Br)cc(=O)oc2c1
InChIInChI=1S/C18H13BrO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyRZSXZYQNUJBHOZ-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.22
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate (PubChem CID 2627647) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate
PubChem CID2627647
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3Br)cc(=O)oc2c1
InChIInChI=1S/C18H13BrO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyRZSXZYQNUJBHOZ-UHFFFAOYSA-N
XLogP4.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate (CID 2627647) is (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate is Cc1ccc2c(COC(=O)c3ccccc3Br)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate?
The InChIKey is RZSXZYQNUJBHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate has a molecular weight of 373.20 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate is sourced from PubChem (CID 2627647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).