1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one

C21H23ClN2O2 — CID 165029394

IUPAC1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)Cc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C21H23ClN2O2/c1-21(2,3)20-23-17-7-5-13(10-18(17)24-20)9-16(25)12-14-11-15(22)6-8-19(14)26-4/h5-8,10-11H,9,12H2,1-4H3,(H,23,24)
InChIKeyMKEVRYYUAYXWKN-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.88
Rot. Bonds5

About 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one

1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one (PubChem CID 165029394) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one
PubChem CID165029394
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)Cc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C21H23ClN2O2/c1-21(2,3)20-23-17-7-5-13(10-18(17)24-20)9-16(25)12-14-11-15(22)6-8-19(14)26-4/h5-8,10-11H,9,12H2,1-4H3,(H,23,24)
InChIKeyMKEVRYYUAYXWKN-UHFFFAOYSA-N
XLogP4.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
CID 165039286
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
CID 82295246
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
CID 164963811
1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
CID 164971620
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-(3-methoxyphenyl)acetamide
CID 39951309
2-tert-butyl-6-methoxy-1H-benzimidazole
CID 58861925
3-(2-tert-butyl-3H-benzimidazol-5-yl)propan-1-ol
CID 117336779
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 61038267

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one (CID 165029394) is 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one is COc1ccc(Cl)cc1CC(=O)Cc1ccc2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one?
The InChIKey is MKEVRYYUAYXWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-21(2,3)20-23-17-7-5-13(10-18(17)24-20)9-16(25)12-14-11-15(22)6-8-19(14)26-4/h5-8,10-11H,9,12H2,1-4H3,(H,23,24).
What are the key properties of 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one?
1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one has a molecular weight of 370.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one is sourced from PubChem (CID 165029394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).