methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate

C19H12BrNO4 — CID 168938521

IUPACmethyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H12BrNO4/c1-25-19(24)14-9-8-13(20)11-12(14)5-4-10-21-17(22)15-6-2-3-7-16(15)18(21)23/h2-3,6-9,11H,10H2,1H3
InChIKeyVRSRNHIMWGCOMH-UHFFFAOYSA-N
MW398.21 g/mol
LogP2.88
Rot. Bonds2

About methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate

methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (PubChem CID 168938521) has the molecular formula C19H12BrNO4 and a molecular weight of 398.21 g/mol. Its IUPAC name is methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
PubChem CID168938521
Molecular FormulaC19H12BrNO4
Molecular Weight398.21 g/mol
Exact Mass396.99
IUPAC Namemethyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H12BrNO4/c1-25-19(24)14-9-8-13(20)11-12(14)5-4-10-21-17(22)15-6-2-3-7-16(15)18(21)23/h2-3,6-9,11H,10H2,1H3
InChIKeyVRSRNHIMWGCOMH-UHFFFAOYSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938653
methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938787
methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 174079095
tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168938801
tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168938744
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938662
methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
CID 135304376
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
CID 134973838
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777
methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate
CID 118394863
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (CID 168938521) is methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is COC(=O)c1ccc(Br)cc1C#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The InChIKey is VRSRNHIMWGCOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO4/c1-25-19(24)14-9-8-13(20)11-12(14)5-4-10-21-17(22)15-6-2-3-7-16(15)18(21)23/h2-3,6-9,11H,10H2,1H3.
What are the key properties of methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate has a molecular weight of 398.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is sourced from PubChem (CID 168938521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).