ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate

C32H23BrO5 — CID 3604957

IUPACethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCCOC(=O)C12C(=O)Oc3ccc(Br)cc3C1C2(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C32H23BrO5/c1-2-37-29(35)32-27(25-19-24(33)17-18-26(25)38-30(32)36)31(32,23-11-7-4-8-12-23)28(34)22-15-13-21(14-16-22)20-9-5-3-6-10-20/h3-19,27H,2H2,1H3
InChIKeyXIZSILPSWYXXKG-UHFFFAOYSA-N
MW567.44 g/mol
LogP6.50
Rot. Bonds6

About ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate

ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate (PubChem CID 3604957) has the molecular formula C32H23BrO5 and a molecular weight of 567.44 g/mol. Its IUPAC name is ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
PubChem CID3604957
Molecular FormulaC32H23BrO5
Molecular Weight567.44 g/mol
Exact Mass566.07
IUPAC Nameethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCCOC(=O)C12C(=O)Oc3ccc(Br)cc3C1C2(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C32H23BrO5/c1-2-37-29(35)32-27(25-19-24(33)17-18-26(25)38-30(32)36)31(32,23-11-7-4-8-12-23)28(34)22-15-13-21(14-16-22)20-9-5-3-6-10-20/h3-19,27H,2H2,1H3
InChIKeyXIZSILPSWYXXKG-UHFFFAOYSA-N
XLogP6.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 56.50
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

ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98456337
(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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate?
The IUPAC name of ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate (CID 3604957) is ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate is CCOC(=O)C12C(=O)Oc3ccc(Br)cc3C1C2(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate?
The InChIKey is XIZSILPSWYXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrO5/c1-2-37-29(35)32-27(25-19-24(33)17-18-26(25)38-30(32)36)31(32,23-11-7-4-8-12-23)28(34)22-15-13-21(14-16-22)20-9-5-3-6-10-20/h3-19,27H,2H2,1H3.
What are the key properties of ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate?
ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate has a molecular weight of 567.44 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate is sourced from PubChem (CID 3604957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).