2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid

C27H18Br2F2N2O4 — CID 25051236

IUPAC2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2ccc(Nc3ccc(Br)cc3F)c(C(=O)O)c2)ccc1Nc1ccc(Br)cc1F
InChIInChI=1S/C27H18Br2F2N2O4/c28-16-3-7-24(20(30)12-16)32-22-5-1-14(10-18(22)26(34)35)9-15-2-6-23(19(11-15)27(36)37)33-25-8-4-17(29)13-21(25)31/h1-8,10-13,32-33H,9H2,(H,34,35)(H,36,37)
InChIKeyFBTGNIBVKMYFSJ-UHFFFAOYSA-N
MW632.26 g/mol
LogP7.96
Rot. Bonds8

About 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid

2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid (PubChem CID 25051236) has the molecular formula C27H18Br2F2N2O4 and a molecular weight of 632.26 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
PubChem CID25051236
Molecular FormulaC27H18Br2F2N2O4
Molecular Weight632.26 g/mol
Exact Mass629.96
IUPAC Name2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2ccc(Nc3ccc(Br)cc3F)c(C(=O)O)c2)ccc1Nc1ccc(Br)cc1F
InChIInChI=1S/C27H18Br2F2N2O4/c28-16-3-7-24(20(30)12-16)32-22-5-1-14(10-18(22)26(34)35)9-15-2-6-23(19(11-15)27(36)37)33-25-8-4-17(29)13-21(25)31/h1-8,10-13,32-33H,9H2,(H,34,35)(H,36,37)
InChIKeyFBTGNIBVKMYFSJ-UHFFFAOYSA-N
XLogP7.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.26
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid with MolForge

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Related Compounds

2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
CID 25051400
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
5-amino-2-(5-bromo-2-fluoroanilino)benzoic acid
CID 54888186
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
CID 84611404
5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992128
3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
CID 140542623
4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 90767040
2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
CID 81292658
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid (CID 25051236) is 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid is O=C(O)c1cc(Cc2ccc(Nc3ccc(Br)cc3F)c(C(=O)O)c2)ccc1Nc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid?
The InChIKey is FBTGNIBVKMYFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2F2N2O4/c28-16-3-7-24(20(30)12-16)32-22-5-1-14(10-18(22)26(34)35)9-15-2-6-23(19(11-15)27(36)37)33-25-8-4-17(29)13-21(25)31/h1-8,10-13,32-33H,9H2,(H,34,35)(H,36,37).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid?
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid has a molecular weight of 632.26 g/mol, XLogP of 7.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid is sourced from PubChem (CID 25051236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).