benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate

C32H29BrO6 — CID 158338629

IUPACbenzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCc2ccccc2)c(C)c1.Cc1cc(Br)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O4.C15H13BrO2/c1-12-10-14(16(18)20-2)8-9-15(12)17(19)21-11-13-6-4-3-5-7-13;1-11-9-13(16)7-8-14(11)15(17)18-10-12-5-3-2-4-6-12/h3-10H,11H2,1-2H3;2-9H,10H2,1H3
InChIKeyGQWVXNRJORHPJC-UHFFFAOYSA-N
MW589.48 g/mol
LogP7.25
Rot. Bonds7

About benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate

benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 158338629) has the molecular formula C32H29BrO6 and a molecular weight of 589.48 g/mol. Its IUPAC name is benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
PubChem CID158338629
Molecular FormulaC32H29BrO6
Molecular Weight589.48 g/mol
Exact Mass588.11
IUPAC Namebenzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCc2ccccc2)c(C)c1.Cc1cc(Br)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O4.C15H13BrO2/c1-12-10-14(16(18)20-2)8-9-15(12)17(19)21-11-13-6-4-3-5-7-13;1-11-9-13(16)7-8-14(11)15(17)18-10-12-5-3-2-4-6-12/h3-10H,11H2,1-2H3;2-9H,10H2,1H3
InChIKeyGQWVXNRJORHPJC-UHFFFAOYSA-N
XLogP7.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 2-[4-(4-bromophenyl)phenyl]benzoate
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dimethyl (1S,4aS,10aR)-7-bromo-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6-dicarboxylate
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Methyl 2-bromo-3,4-dimethylbenzoate
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[1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl ester
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2-[2-[2-[4-[3-(4-Bromophenyl)propanoyl]phenyl]acetyl]phenyl]benzoic acid
CID 464238
Ethyl 4'-bromo[1,1'-biphenyl]-3-carboxylate
CID 102286933
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CID 124086571
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
9-Anthracenylmethyl 2,4,6-trimethylbenzoate
CID 4402040

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate (CID 158338629) is benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCc2ccccc2)c(C)c1.Cc1cc(Br)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is GQWVXNRJORHPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4.C15H13BrO2/c1-12-10-14(16(18)20-2)8-9-15(12)17(19)21-11-13-6-4-3-5-7-13;1-11-9-13(16)7-8-14(11)15(17)18-10-12-5-3-2-4-6-12/h3-10H,11H2,1-2H3;2-9H,10H2,1H3.
What are the key properties of benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 589.48 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-methylbenzoate;1-O-benzyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 158338629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).