1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate

C24H27Br3O8 — CID 158813756

IUPAC1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate
SMILESBrCc1ccc(Br)cc1.COC(=O)C(Cc1ccc(Br)cc1)C(=O)OC.COC(=O)CC(=O)OC
InChIInChI=1S/C12H13BrO4.C7H6Br2.C5H8O4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8;8-5-6-1-3-7(9)4-2-6;1-8-4(6)3-5(7)9-2/h3-6,10H,7H2,1-2H3;1-4H,5H2;3H2,1-2H3
InChIKeyIUZVOVKHEUQJRZ-UHFFFAOYSA-N
MW683.18 g/mol
LogP5.02
Rot. Bonds7

About 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate

1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate (PubChem CID 158813756) has the molecular formula C24H27Br3O8 and a molecular weight of 683.18 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate.

Molecular Properties

Compound Name1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate
PubChem CID158813756
Molecular FormulaC24H27Br3O8
Molecular Weight683.18 g/mol
Exact Mass679.93
IUPAC Name1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate
SMILESBrCc1ccc(Br)cc1.COC(=O)C(Cc1ccc(Br)cc1)C(=O)OC.COC(=O)CC(=O)OC
InChIInChI=1S/C12H13BrO4.C7H6Br2.C5H8O4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8;8-5-6-1-3-7(9)4-2-6;1-8-4(6)3-5(7)9-2/h3-6,10H,7H2,1-2H3;1-4H,5H2;3H2,1-2H3
InChIKeyIUZVOVKHEUQJRZ-UHFFFAOYSA-N
XLogP5.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198
methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
CID 115187958
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate?
The IUPAC name of 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate (CID 158813756) is 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate.
What is the SMILES notation for 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate?
The canonical SMILES for 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate is BrCc1ccc(Br)cc1.COC(=O)C(Cc1ccc(Br)cc1)C(=O)OC.COC(=O)CC(=O)OC.
What is the InChIKey of 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate?
The InChIKey is IUZVOVKHEUQJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4.C7H6Br2.C5H8O4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8;8-5-6-1-3-7(9)4-2-6;1-8-4(6)3-5(7)9-2/h3-6,10H,7H2,1-2H3;1-4H,5H2;3H2,1-2H3.
What are the key properties of 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate?
1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate has a molecular weight of 683.18 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate is sourced from PubChem (CID 158813756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).