tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate

C25H22BrNO6 — CID 132942155

IUPACtert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C2c3cc(Br)ccc3OC(=O)C2C(=O)c2ccccc2)C1=O
InChIInChI=1S/C25H22BrNO6/c1-25(2,3)33-24(31)27-12-11-16(22(27)29)19-17-13-15(26)9-10-18(17)32-23(30)20(19)21(28)14-7-5-4-6-8-14/h4-11,13,19-20H,12H2,1-3H3
InChIKeyRSQTZMNHPVHPTR-UHFFFAOYSA-N
MW512.36 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 132942155) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID132942155
Molecular FormulaC25H22BrNO6
Molecular Weight512.36 g/mol
Exact Mass511.06
IUPAC Nametert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C2c3cc(Br)ccc3OC(=O)C2C(=O)c2ccccc2)C1=O
InChIInChI=1S/C25H22BrNO6/c1-25(2,3)33-24(31)27-12-11-16(22(27)29)19-17-13-15(26)9-10-18(17)32-23(30)20(19)21(28)14-7-5-4-6-8-14/h4-11,13,19-20H,12H2,1-3H3
InChIKeyRSQTZMNHPVHPTR-UHFFFAOYSA-N
XLogP4.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
CID 102368347
3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
CID 2953177
(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365474
(3R,4R)-3-benzoyl-6-bromo-4-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365476
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 1260386
tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 91472169
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl (2R)-2-benzoyl-4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124705218
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate (CID 132942155) is tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C2c3cc(Br)ccc3OC(=O)C2C(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is RSQTZMNHPVHPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO6/c1-25(2,3)33-24(31)27-12-11-16(22(27)29)19-17-13-15(26)9-10-18(17)32-23(30)20(19)21(28)14-7-5-4-6-8-14/h4-11,13,19-20H,12H2,1-3H3.
What are the key properties of tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 512.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 132942155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).