(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate

C19H13BrFNO5 — CID 16565840

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cc(F)ccc3Br)cc(=O)oc2c1
InChIInChI=1S/C19H13BrFNO5/c1-10(23)22-13-3-4-14-11(6-18(24)27-17(14)8-13)9-26-19(25)15-7-12(21)2-5-16(15)20/h2-8H,9H2,1H3,(H,22,23)
InChIKeyOXQYNRXTTHTIKQ-UHFFFAOYSA-N
MW434.22 g/mol
LogP4.01
Rot. Bonds4

About (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate

(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate (PubChem CID 16565840) has the molecular formula C19H13BrFNO5 and a molecular weight of 434.22 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
PubChem CID16565840
Molecular FormulaC19H13BrFNO5
Molecular Weight434.22 g/mol
Exact Mass433.00
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cc(F)ccc3Br)cc(=O)oc2c1
InChIInChI=1S/C19H13BrFNO5/c1-10(23)22-13-3-4-14-11(6-18(24)27-17(14)8-13)9-26-19(25)15-7-12(21)2-5-16(15)20/h2-8H,9H2,1H3,(H,22,23)
InChIKeyOXQYNRXTTHTIKQ-UHFFFAOYSA-N
XLogP4.01
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 94741270
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 4781177
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate (CID 16565840) is (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate is CC(=O)Nc1ccc2c(COC(=O)c3cc(F)ccc3Br)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate?
The InChIKey is OXQYNRXTTHTIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFNO5/c1-10(23)22-13-3-4-14-11(6-18(24)27-17(14)8-13)9-26-19(25)15-7-12(21)2-5-16(15)20/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate?
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate has a molecular weight of 434.22 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 16565840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).