dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol

C26H25BrO10 — CID 167640605

IUPACdimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol
SMILESC#CCO.COC(=O)c1ccc(Br)cc1C(=O)OC.COC(=O)c1ccc(C#CCO)cc1C(=O)OC
InChIInChI=1S/C13H12O5.C10H9BrO4.C3H4O/c1-17-12(15)10-6-5-9(4-3-7-14)8-11(10)13(16)18-2;1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2;1-2-3-4/h5-6,8,14H,7H2,1-2H3;3-5H,1-2H3;1,4H,3H2
InChIKeyPCPLGFGPBLEHRO-UHFFFAOYSA-N
MW577.38 g/mol
LogP2.24
Rot. Bonds4

About dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol

dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol (PubChem CID 167640605) has the molecular formula C26H25BrO10 and a molecular weight of 577.38 g/mol. Its IUPAC name is dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol.

Molecular Properties

Compound Namedimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol
PubChem CID167640605
Molecular FormulaC26H25BrO10
Molecular Weight577.38 g/mol
Exact Mass576.06
IUPAC Namedimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol
SMILESC#CCO.COC(=O)c1ccc(Br)cc1C(=O)OC.COC(=O)c1ccc(C#CCO)cc1C(=O)OC
InChIInChI=1S/C13H12O5.C10H9BrO4.C3H4O/c1-17-12(15)10-6-5-9(4-3-7-14)8-11(10)13(16)18-2;1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2;1-2-3-4/h5-6,8,14H,7H2,1-2H3;3-5H,1-2H3;1,4H,3H2
InChIKeyPCPLGFGPBLEHRO-UHFFFAOYSA-N
XLogP2.24
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
methyl 4-bromo-2-(1-cyanoethenyl)benzoate
CID 163371701
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate
CID 176716063
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate
CID 176795412
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol?
The IUPAC name of dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol (CID 167640605) is dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol.
What is the SMILES notation for dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol?
The canonical SMILES for dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol is C#CCO.COC(=O)c1ccc(Br)cc1C(=O)OC.COC(=O)c1ccc(C#CCO)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol?
The InChIKey is PCPLGFGPBLEHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5.C10H9BrO4.C3H4O/c1-17-12(15)10-6-5-9(4-3-7-14)8-11(10)13(16)18-2;1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2;1-2-3-4/h5-6,8,14H,7H2,1-2H3;3-5H,1-2H3;1,4H,3H2.
What are the key properties of dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol?
dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol has a molecular weight of 577.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol is sourced from PubChem (CID 167640605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).