2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one

C45H34Br2Cl2F2N6O3 — CID 174467688

IUPAC2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one
SMILESO=C(C(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl)C(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C45H34Br2Cl2F2N6O3/c46-27-11-13-35(33(48)15-27)56-41-29(17-37-43(39(41)50)54-23-52-37)31(21-59-19-25-7-3-1-4-8-25)45(58)32(22-60-20-26-9-5-2-6-10-26)30-18-38-44(55-24-53-38)40(51)42(30)57-36-14-12-28(47)16-34(36)49/h1-18,23-24,31-32,56-57H,19-22H2,(H,52,54)(H,53,55)
InChIKeyHFPZTESPYDCAFW-UHFFFAOYSA-N
MW975.52 g/mol
LogP12.91
Rot. Bonds16

About 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one

2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one (PubChem CID 174467688) has the molecular formula C45H34Br2Cl2F2N6O3 and a molecular weight of 975.52 g/mol. Its IUPAC name is 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one
PubChem CID174467688
Molecular FormulaC45H34Br2Cl2F2N6O3
Molecular Weight975.52 g/mol
Exact Mass972.04
IUPAC Name2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one
SMILESO=C(C(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl)C(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C45H34Br2Cl2F2N6O3/c46-27-11-13-35(33(48)15-27)56-41-29(17-37-43(39(41)50)54-23-52-37)31(21-59-19-25-7-3-1-4-8-25)45(58)32(22-60-20-26-9-5-2-6-10-26)30-18-38-44(55-24-53-38)40(51)42(30)57-36-14-12-28(47)16-34(36)49/h1-18,23-24,31-32,56-57H,19-22H2,(H,52,54)(H,53,55)
InChIKeyHFPZTESPYDCAFW-UHFFFAOYSA-N
XLogP12.91
TPSA116.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.52
LogP ≤ 512.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol
CID 68817961
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
CID 141078277
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
CID 68817775
6-(4-bromo-2-methylanilino)-N-cyclopropyl-7-fluoro-N-methoxy-3H-benzimidazole-5-carboxamide
CID 174480602
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 71665911
methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate
CID 69100438
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
1-(4-bromo-2-chlorophenyl)-2-phenylmethoxyethanone
CID 146010879
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one?
The IUPAC name of 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one (CID 174467688) is 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one.
What is the SMILES notation for 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one?
The canonical SMILES for 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one is O=C(C(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl)C(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one?
The InChIKey is HFPZTESPYDCAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34Br2Cl2F2N6O3/c46-27-11-13-35(33(48)15-27)56-41-29(17-37-43(39(41)50)54-23-52-37)31(21-59-19-25-7-3-1-4-8-25)45(58)32(22-60-20-26-9-5-2-6-10-26)30-18-38-44(55-24-53-38)40(51)42(30)57-36-14-12-28(47)16-34(36)49/h1-18,23-24,31-32,56-57H,19-22H2,(H,52,54)(H,53,55).
What are the key properties of 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one?
2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one has a molecular weight of 975.52 g/mol, XLogP of 12.91, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one is sourced from PubChem (CID 174467688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).