[(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate

C19H17BrO2 — CID 102498762

IUPAC[(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate
SMILESC=C[C@@H]1c2ccccc2[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1C
InChIInChI=1S/C19H17BrO2/c1-3-15-12(2)18(17-7-5-4-6-16(15)17)22-19(21)13-8-10-14(20)11-9-13/h3-12,15,18H,1H2,2H3/t12-,15-,18+/m0/s1
InChIKeyCYQZREVWLWDCAJ-XLWVJDPXSA-N
MW357.25 g/mol
LogP5.27
Rot. Bonds3

About [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate

[(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate (PubChem CID 102498762) has the molecular formula C19H17BrO2 and a molecular weight of 357.25 g/mol. Its IUPAC name is [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate
PubChem CID102498762
Molecular FormulaC19H17BrO2
Molecular Weight357.25 g/mol
Exact Mass356.04
IUPAC Name[(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate
SMILESC=C[C@@H]1c2ccccc2[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1C
InChIInChI=1S/C19H17BrO2/c1-3-15-12(2)18(17-7-5-4-6-16(15)17)22-19(21)13-8-10-14(20)11-9-13/h3-12,15,18H,1H2,2H3/t12-,15-,18+/m0/s1
InChIKeyCYQZREVWLWDCAJ-XLWVJDPXSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate with MolForge

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Related Compounds

dimethyl 5-(4-bromophenyl)-1',3'-dioxo-1',3'-dihydro-5H-spiro[furan-2,2'-indene]-3,4-dicarboxylate
CID 2835192
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CID 2905458
6-Bromo-3-ethyl-1,3-dihydro-2-benzofuran-1-one
CID 14365710
17-Oxaandrost-5-ene-3beta-yl-p-bromobenzoate (4)
CID 129625926
Methyl 2-[4-(4-bromophenyl)phenyl]benzoate
CID 10570967
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
3-(2-(4-bromophenyl)-2-oxoethyl)isobenzofuran-1(3H)-one
CID 2952573
3-[2-(3-bromophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 10640219
3-butyl-6-bromo-1(3H)-isobenzofuranone
CID 46205390
5-bromo-3-butyl-3H-2-benzofuran-1-one
CID 46205069
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-bromobenzoate
CID 76322628
Ethyl 4'-bromo[1,1'-biphenyl]-3-carboxylate
CID 102286933

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate?
The IUPAC name of [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate (CID 102498762) is [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate.
What is the SMILES notation for [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate?
The canonical SMILES for [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate is C=C[C@@H]1c2ccccc2[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1C.
What is the InChIKey of [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate?
The InChIKey is CYQZREVWLWDCAJ-XLWVJDPXSA-N. The full InChI is InChI=1S/C19H17BrO2/c1-3-15-12(2)18(17-7-5-4-6-16(15)17)22-19(21)13-8-10-14(20)11-9-13/h3-12,15,18H,1H2,2H3/t12-,15-,18+/m0/s1.
What are the key properties of [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate?
[(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate has a molecular weight of 357.25 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-3-ethenyl-2-methyl-2,3-dihydro-1H-inden-1-yl] 4-bromobenzoate is sourced from PubChem (CID 102498762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).