(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one

C25H18Br2O4 — CID 98365474

IUPAC(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
SMILESC[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C25H18Br2O4/c1-14(23(28)16-7-9-17(26)10-8-16)21-19-13-18(27)11-12-20(19)31-25(30)22(21)24(29)15-5-3-2-4-6-15/h2-14,21-22H,1H3/t14-,21-,22+/m0/s1
InChIKeyIQGSLXAQJQRQTL-JQOQJDEVSA-N
MW542.22 g/mol
LogP6.23
Rot. Bonds5

About (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one

(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one (PubChem CID 98365474) has the molecular formula C25H18Br2O4 and a molecular weight of 542.22 g/mol. Its IUPAC name is (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
PubChem CID98365474
Molecular FormulaC25H18Br2O4
Molecular Weight542.22 g/mol
Exact Mass539.96
IUPAC Name(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
SMILESC[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C25H18Br2O4/c1-14(23(28)16-7-9-17(26)10-8-16)21-19-13-18(27)11-12-20(19)31-25(30)22(21)24(29)15-5-3-2-4-6-15/h2-14,21-22H,1H3/t14-,21-,22+/m0/s1
InChIKeyIQGSLXAQJQRQTL-JQOQJDEVSA-N
XLogP6.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.22
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3R,4R)-3-benzoyl-6-bromo-4-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365476
3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
CID 2953177
methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate
CID 26517538
(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
CID 102368347
methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 6553820
tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
CID 132942155
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(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
3-benzoyl-3H-1-benzofuran-2-one
CID 70129495
2-[(1S,2R)-2-hydroxycyclohexyl]-1-phenylpropan-1-one
CID 101241233
6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
CID 102279135
methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 1260386

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one?
The IUPAC name of (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one (CID 98365474) is (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one?
The canonical SMILES for (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one is C[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one?
The InChIKey is IQGSLXAQJQRQTL-JQOQJDEVSA-N. The full InChI is InChI=1S/C25H18Br2O4/c1-14(23(28)16-7-9-17(26)10-8-16)21-19-13-18(27)11-12-20(19)31-25(30)22(21)24(29)15-5-3-2-4-6-15/h2-14,21-22H,1H3/t14-,21-,22+/m0/s1.
What are the key properties of (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one?
(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one has a molecular weight of 542.22 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 98365474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).