5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one

C33H27ClN4O3 — CID 161095888

IUPAC5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(-c2n[nH]c(=O)o2)c1)c1ccccc1
InChIInChI=1S/C33H27ClN4O3/c1-2-9-21(20-10-4-3-5-11-20)19-29(39)22-16-17-23(25(18-22)32-37-38-33(40)41-32)30-24(12-8-13-26(30)34)31-35-27-14-6-7-15-28(27)36-31/h3-8,10-18,21H,2,9,19H2,1H3,(H,35,36)(H,38,40)/t21-/m0/s1
InChIKeyUHUCUBMZDQKEHX-NRFANRHFSA-N
MW563.06 g/mol
LogP8.05
Rot. Bonds9

About 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 161095888) has the molecular formula C33H27ClN4O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID161095888
Molecular FormulaC33H27ClN4O3
Molecular Weight563.06 g/mol
Exact Mass562.18
IUPAC Name5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(-c2n[nH]c(=O)o2)c1)c1ccccc1
InChIInChI=1S/C33H27ClN4O3/c1-2-9-21(20-10-4-3-5-11-20)19-29(39)22-16-17-23(25(18-22)32-37-38-33(40)41-32)30-24(12-8-13-26(30)34)31-35-27-14-6-7-15-28(27)36-31/h3-8,10-18,21H,2,9,19H2,1H3,(H,35,36)(H,38,40)/t21-/m0/s1
InChIKeyUHUCUBMZDQKEHX-NRFANRHFSA-N
XLogP8.05
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide
CID 154996018
1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one
CID 159939833
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 158678688
2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 157332603
2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161476387
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
CID 158697968
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161108003
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
CID 155004136

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 161095888) is 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one is CCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(-c2n[nH]c(=O)o2)c1)c1ccccc1.
What is the InChIKey of 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is UHUCUBMZDQKEHX-NRFANRHFSA-N. The full InChI is InChI=1S/C33H27ClN4O3/c1-2-9-21(20-10-4-3-5-11-20)19-29(39)22-16-17-23(25(18-22)32-37-38-33(40)41-32)30-24(12-8-13-26(30)34)31-35-27-14-6-7-15-28(27)36-31/h3-8,10-18,21H,2,9,19H2,1H3,(H,35,36)(H,38,40)/t21-/m0/s1.
What are the key properties of 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 563.06 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 161095888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).