4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate

C24H24Br4O8 — CID 158829368

IUPAC4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(Br)c(Br)cc1C(=O)OCCCC.O=C(O)c1cc(Br)c(Br)cc1C(=O)O
InChIInChI=1S/C16H20Br2O4.C8H4Br2O4/c1-3-5-7-21-15(19)11-9-13(17)14(18)10-12(11)16(20)22-8-6-4-2;9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h9-10H,3-8H2,1-2H3;1-2H,(H,11,12)(H,13,14)
InChIKeyIWVVLDNKIGQJBZ-UHFFFAOYSA-N
MW760.06 g/mol
LogP7.73
Rot. Bonds10

About 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate

4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate (PubChem CID 158829368) has the molecular formula C24H24Br4O8 and a molecular weight of 760.06 g/mol. Its IUPAC name is 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
PubChem CID158829368
Molecular FormulaC24H24Br4O8
Molecular Weight760.06 g/mol
Exact Mass755.82
IUPAC Name4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(Br)c(Br)cc1C(=O)OCCCC.O=C(O)c1cc(Br)c(Br)cc1C(=O)O
InChIInChI=1S/C16H20Br2O4.C8H4Br2O4/c1-3-5-7-21-15(19)11-9-13(17)14(18)10-12(11)16(20)22-8-6-4-2;9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h9-10H,3-8H2,1-2H3;1-2H,(H,11,12)(H,13,14)
InChIKeyIWVVLDNKIGQJBZ-UHFFFAOYSA-N
XLogP7.73
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.06
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
butyl 2-bromo-5-fluorobenzoate
CID 112724264
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate?
The IUPAC name of 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate (CID 158829368) is 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate?
The canonical SMILES for 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate is CCCCOC(=O)c1cc(Br)c(Br)cc1C(=O)OCCCC.O=C(O)c1cc(Br)c(Br)cc1C(=O)O.
What is the InChIKey of 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate?
The InChIKey is IWVVLDNKIGQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O4.C8H4Br2O4/c1-3-5-7-21-15(19)11-9-13(17)14(18)10-12(11)16(20)22-8-6-4-2;9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h9-10H,3-8H2,1-2H3;1-2H,(H,11,12)(H,13,14).
What are the key properties of 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate?
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate has a molecular weight of 760.06 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 158829368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).