methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

C21H16BrFO5 — CID 98058075

IUPACmethyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCC[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C21H16BrFO5/c1-3-20(17(24)11-4-7-13(23)8-5-11)16-14-10-12(22)6-9-15(14)28-19(26)21(16,20)18(25)27-2/h4-10,16H,3H2,1-2H3/t16-,20+,21+/m1/s1
InChIKeyBCBIYPMOHATPKE-CZAAIQMYSA-N
MW447.26 g/mol
LogP4.04
Rot. Bonds4

About methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (PubChem CID 98058075) has the molecular formula C21H16BrFO5 and a molecular weight of 447.26 g/mol. Its IUPAC name is methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
PubChem CID98058075
Molecular FormulaC21H16BrFO5
Molecular Weight447.26 g/mol
Exact Mass446.02
IUPAC Namemethyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCC[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C21H16BrFO5/c1-3-20(17(24)11-4-7-13(23)8-5-11)16-14-10-12(22)6-9-15(14)28-19(26)21(16,20)18(25)27-2/h4-10,16H,3H2,1-2H3/t16-,20+,21+/m1/s1
InChIKeyBCBIYPMOHATPKE-CZAAIQMYSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate 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

methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98456337
methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 98060627
methyl (13R,14S,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1315635
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98074003
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 3347281
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98065428
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 98136866

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The IUPAC name of methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (CID 98058075) is methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.
What is the SMILES notation for methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The canonical SMILES for methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is CC[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The InChIKey is BCBIYPMOHATPKE-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H16BrFO5/c1-3-20(17(24)11-4-7-13(23)8-5-11)16-14-10-12(22)6-9-15(14)28-19(26)21(16,20)18(25)27-2/h4-10,16H,3H2,1-2H3/t16-,20+,21+/m1/s1.
What are the key properties of methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate has a molecular weight of 447.26 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is sourced from PubChem (CID 98058075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).