methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate

C22H21BrO5 — CID 6553820

IUPACmethyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCC[C@H](C(=O)c1ccc(C)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H21BrO5/c1-4-15(20(24)13-7-5-12(2)6-8-13)18-16-11-14(23)9-10-17(16)28-22(26)19(18)21(25)27-3/h5-11,15,18-19H,4H2,1-3H3/t15-,18+,19+/m0/s1
InChIKeyNNCHOCPXJJOWSP-KFKAGJAMSA-N
MW445.31 g/mol
LogP4.46
Rot. Bonds5

About methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 6553820) has the molecular formula C22H21BrO5 and a molecular weight of 445.31 g/mol. Its IUPAC name is methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID6553820
Molecular FormulaC22H21BrO5
Molecular Weight445.31 g/mol
Exact Mass444.06
IUPAC Namemethyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCC[C@H](C(=O)c1ccc(C)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H21BrO5/c1-4-15(20(24)13-7-5-12(2)6-8-13)18-16-11-14(23)9-10-17(16)28-22(26)19(18)21(25)27-3/h5-11,15,18-19H,4H2,1-3H3/t15-,18+,19+/m0/s1
InChIKeyNNCHOCPXJJOWSP-KFKAGJAMSA-N
XLogP4.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.46
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 (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate
CID 26517538
methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 4683295
methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 1260386
(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
3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
CID 2953177
ethyl 6-bromo-4-(tert-butylcarbamoyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 71474870
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
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
CID 4918800
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CID 98058075

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 6553820) is methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate is CC[C@H](C(=O)c1ccc(C)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is NNCHOCPXJJOWSP-KFKAGJAMSA-N. The full InChI is InChI=1S/C22H21BrO5/c1-4-15(20(24)13-7-5-12(2)6-8-13)18-16-11-14(23)9-10-17(16)28-22(26)19(18)21(25)27-3/h5-11,15,18-19H,4H2,1-3H3/t15-,18+,19+/m0/s1.
What are the key properties of methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 445.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 6553820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).