4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid

C22H14Br2N2O7 — CID 54324891

IUPAC4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid
SMILESNC(=O)c1cc(C(=O)O)c(O)c(C(=O)O)c1C(=O)N(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2N2O7/c23-10-1-5-12(6-2-10)26(13-7-3-11(24)4-8-13)20(29)16-14(19(25)28)9-15(21(30)31)18(27)17(16)22(32)33/h1-9,27H,(H2,25,28)(H,30,31)(H,32,33)
InChIKeySUFKHXGIMSXMKQ-UHFFFAOYSA-N
MW578.17 g/mol
LogP4.39
Rot. Bonds6

About 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid

4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid (PubChem CID 54324891) has the molecular formula C22H14Br2N2O7 and a molecular weight of 578.17 g/mol. Its IUPAC name is 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid
PubChem CID54324891
Molecular FormulaC22H14Br2N2O7
Molecular Weight578.17 g/mol
Exact Mass575.92
IUPAC Name4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid
SMILESNC(=O)c1cc(C(=O)O)c(O)c(C(=O)O)c1C(=O)N(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2N2O7/c23-10-1-5-12(6-2-10)26(13-7-3-11(24)4-8-13)20(29)16-14(19(25)28)9-15(21(30)31)18(27)17(16)22(32)33/h1-9,27H,(H2,25,28)(H,30,31)(H,32,33)
InChIKeySUFKHXGIMSXMKQ-UHFFFAOYSA-N
XLogP4.39
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.17
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-bis(4-bromophenyl)urea;hydrochloride
CID 172731667
N',N'-bis(4-bromophenyl)oxamide
CID 154267801
5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid
CID 174622074
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid
CID 175402929
4-(4-bromophenyl)-1-hydroxynaphthalene-2-carboxylic acid
CID 174875229
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
CID 174724694
CID 174724694
CID 144689894
CID 144689894
N-(4-bromophenyl)-5-fluoro-1,3-dimethyl-N-phenylpyrazole-4-carboxamide
CID 22620348

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid (CID 54324891) is 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid is NC(=O)c1cc(C(=O)O)c(O)c(C(=O)O)c1C(=O)N(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid?
The InChIKey is SUFKHXGIMSXMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2O7/c23-10-1-5-12(6-2-10)26(13-7-3-11(24)4-8-13)20(29)16-14(19(25)28)9-15(21(30)31)18(27)17(16)22(32)33/h1-9,27H,(H2,25,28)(H,30,31)(H,32,33).
What are the key properties of 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid?
4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid has a molecular weight of 578.17 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-bromophenyl)carbamoyl]-5-carbamoyl-2-hydroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 54324891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).