3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

C25H24BrClO5 — CID 98456337

IUPAC3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OCCC(C)C
InChIInChI=1S/C25H24BrClO5/c1-4-24(21(28)15-5-8-17(27)9-6-15)20-18-13-16(26)7-10-19(18)32-23(30)25(20,24)22(29)31-12-11-14(2)3/h5-10,13-14,20H,4,11-12H2,1-3H3/t20-,24-,25-/m1/s1
InChIKeyQAJTXGNCNGRQOA-NIJXNBFTSA-N
MW519.82 g/mol
LogP5.97
Rot. Bonds7

About 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (PubChem CID 98456337) has the molecular formula C25H24BrClO5 and a molecular weight of 519.82 g/mol. Its IUPAC name is 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.

Molecular Properties

Compound Name3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
PubChem CID98456337
Molecular FormulaC25H24BrClO5
Molecular Weight519.82 g/mol
Exact Mass518.05
IUPAC Name3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OCCC(C)C
InChIInChI=1S/C25H24BrClO5/c1-4-24(21(28)15-5-8-17(27)9-6-15)20-18-13-16(26)7-10-19(18)32-23(30)25(20,24)22(29)31-12-11-14(2)3/h5-10,13-14,20H,4,11-12H2,1-3H3/t20-,24-,25-/m1/s1
InChIKeyQAJTXGNCNGRQOA-NIJXNBFTSA-N
XLogP5.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 55.97
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'}

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Related Compounds

methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98074003
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
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
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 3604957
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

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The IUPAC name of 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (CID 98456337) is 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.
What is the SMILES notation for 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The canonical SMILES for 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The InChIKey is QAJTXGNCNGRQOA-NIJXNBFTSA-N. The full InChI is InChI=1S/C25H24BrClO5/c1-4-24(21(28)15-5-8-17(27)9-6-15)20-18-13-16(26)7-10-19(18)32-23(30)25(20,24)22(29)31-12-11-14(2)3/h5-10,13-14,20H,4,11-12H2,1-3H3/t20-,24-,25-/m1/s1.
What are the key properties of 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate has a molecular weight of 519.82 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is sourced from PubChem (CID 98456337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).