2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid

C34H22Br2ClFN4O6 — CID 57101271

IUPAC2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
SMILESO=C(O)C(c1nn(Cc2ccc(Br)c(Cl)c2)c(=O)c2ccccc12)C(C(=O)O)c1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C34H22Br2ClFN4O6/c35-19-11-10-18(26(38)14-19)16-42-32(44)23-8-4-2-6-21(23)30(40-42)28(34(47)48)27(33(45)46)29-20-5-1-3-7-22(20)31(43)41(39-29)15-17-9-12-24(36)25(37)13-17/h1-14,27-28H,15-16H2,(H,45,46)(H,47,48)
InChIKeyXTWOXXSLOFLLOR-UHFFFAOYSA-N
MW796.83 g/mol
LogP6.56
Rot. Bonds9

About 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid

2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid (PubChem CID 57101271) has the molecular formula C34H22Br2ClFN4O6 and a molecular weight of 796.83 g/mol. Its IUPAC name is 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
PubChem CID57101271
Molecular FormulaC34H22Br2ClFN4O6
Molecular Weight796.83 g/mol
Exact Mass793.96
IUPAC Name2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
SMILESO=C(O)C(c1nn(Cc2ccc(Br)c(Cl)c2)c(=O)c2ccccc12)C(C(=O)O)c1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C34H22Br2ClFN4O6/c35-19-11-10-18(26(38)14-19)16-42-32(44)23-8-4-2-6-21(23)30(40-42)28(34(47)48)27(33(45)46)29-20-5-1-3-7-22(20)31(43)41(39-29)15-17-9-12-24(36)25(37)13-17/h1-14,27-28H,15-16H2,(H,45,46)(H,47,48)
InChIKeyXTWOXXSLOFLLOR-UHFFFAOYSA-N
XLogP6.56
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.83
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid with MolForge

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Related Compounds

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 45140509
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
CID 166444012
tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
CID 15669764
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
1-[(4-bromo-2-fluorophenyl)methyl]-2H-indazol-3-one
CID 15084548
3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 48923577
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid?
The IUPAC name of 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid (CID 57101271) is 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid.
What is the SMILES notation for 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid?
The canonical SMILES for 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid is O=C(O)C(c1nn(Cc2ccc(Br)c(Cl)c2)c(=O)c2ccccc12)C(C(=O)O)c1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid?
The InChIKey is XTWOXXSLOFLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Br2ClFN4O6/c35-19-11-10-18(26(38)14-19)16-42-32(44)23-8-4-2-6-21(23)30(40-42)28(34(47)48)27(33(45)46)29-20-5-1-3-7-22(20)31(43)41(39-29)15-17-9-12-24(36)25(37)13-17/h1-14,27-28H,15-16H2,(H,45,46)(H,47,48).
What are the key properties of 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid?
2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid has a molecular weight of 796.83 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid is sourced from PubChem (CID 57101271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).