methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C15H17BrO4 — CID 174581522

IUPACmethyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(OC(C)(C)C)C(=O)Br)cc1
InChIInChI=1S/C15H17BrO4/c1-15(2,3)20-12(13(16)17)9-10-5-7-11(8-6-10)14(18)19-4/h5-9H,1-4H3
InChIKeyWJRBSQAMLUMBAU-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.55
Rot. Bonds4

About methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 174581522) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
PubChem CID174581522
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Namemethyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(OC(C)(C)C)C(=O)Br)cc1
InChIInChI=1S/C15H17BrO4/c1-15(2,3)20-12(13(16)17)9-10-5-7-11(8-6-10)14(18)19-4/h5-9H,1-4H3
InChIKeyWJRBSQAMLUMBAU-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
CID 70053647
(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135071061
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
CID 79335156
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 174581522) is methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=C(OC(C)(C)C)C(=O)Br)cc1.
What is the InChIKey of methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is WJRBSQAMLUMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-15(2,3)20-12(13(16)17)9-10-5-7-11(8-6-10)14(18)19-4/h5-9H,1-4H3.
What are the key properties of methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 341.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 174581522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).