tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate

C32H39BrCl2O8 — CID 162101100

IUPACtert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate
SMILESC=CC(=O)OC(C)(C)C.COC(=O)Cc1cc(Cl)ccc1/C=C/C(=O)OC(C)(C)C.COC(=O)Cc1cc(Cl)ccc1Br
InChIInChI=1S/C16H19ClO4.C9H8BrClO2.C7H12O2/c1-16(2,3)21-14(18)8-6-11-5-7-13(17)9-12(11)10-15(19)20-4;1-13-9(12)5-6-4-7(11)2-3-8(6)10;1-5-6(8)9-7(2,3)4/h5-9H,10H2,1-4H3;2-4H,5H2,1H3;5H,1H2,2-4H3/b8-6+;;
InChIKeyZEWWBQLMIRDOCQ-OVGXCEQFSA-N
MW702.47 g/mol
LogP7.74
Rot. Bonds7

About tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate

tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate (PubChem CID 162101100) has the molecular formula C32H39BrCl2O8 and a molecular weight of 702.47 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate
PubChem CID162101100
Molecular FormulaC32H39BrCl2O8
Molecular Weight702.47 g/mol
Exact Mass700.12
IUPAC Nametert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate
SMILESC=CC(=O)OC(C)(C)C.COC(=O)Cc1cc(Cl)ccc1/C=C/C(=O)OC(C)(C)C.COC(=O)Cc1cc(Cl)ccc1Br
InChIInChI=1S/C16H19ClO4.C9H8BrClO2.C7H12O2/c1-16(2,3)21-14(18)8-6-11-5-7-13(17)9-12(11)10-15(19)20-4;1-13-9(12)5-6-4-7(11)2-3-8(6)10;1-5-6(8)9-7(2,3)4/h5-9H,10H2,1-4H3;2-4H,5H2,1H3;5H,1H2,2-4H3/b8-6+;;
InChIKeyZEWWBQLMIRDOCQ-OVGXCEQFSA-N
XLogP7.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.47
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(2-bromophenyl)-5-chlorobenzoate
CID 138723704
Methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-ethylbenzoate
CID 158695329
Magnesium;ethane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide
CID 158970711
1-Bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 159345586
Methyl 2-acetyl-5-chlorobenzoate;methyl 2-bromo-5-chlorobenzoate;methyl 2-(1-butoxyethenyl)-5-chlorobenzoate
CID 160332032
Methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate
CID 160973507
Magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide
CID 162251541

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate?
The IUPAC name of tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate (CID 162101100) is tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate.
What is the SMILES notation for tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate?
The canonical SMILES for tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate is C=CC(=O)OC(C)(C)C.COC(=O)Cc1cc(Cl)ccc1/C=C/C(=O)OC(C)(C)C.COC(=O)Cc1cc(Cl)ccc1Br.
What is the InChIKey of tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate?
The InChIKey is ZEWWBQLMIRDOCQ-OVGXCEQFSA-N. The full InChI is InChI=1S/C16H19ClO4.C9H8BrClO2.C7H12O2/c1-16(2,3)21-14(18)8-6-11-5-7-13(17)9-12(11)10-15(19)20-4;1-13-9(12)5-6-4-7(11)2-3-8(6)10;1-5-6(8)9-7(2,3)4/h5-9H,10H2,1-4H3;2-4H,5H2,1H3;5H,1H2,2-4H3/b8-6+;;.
What are the key properties of tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate?
tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate has a molecular weight of 702.47 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate is sourced from PubChem (CID 162101100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).