2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde

C28H28ClN3O — CID 123156202

IUPAC2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde
SMILESCCc1cc(Cl)c2nc(-c3ccc(-c4ccc(C5CCC(CC=O)CC5)cc4)nc3)[nH]c2c1
InChIInChI=1S/C28H28ClN3O/c1-2-18-15-24(29)27-26(16-18)31-28(32-27)23-11-12-25(30-17-23)22-9-7-21(8-10-22)20-5-3-19(4-6-20)13-14-33/h7-12,14-17,19-20H,2-6,13H2,1H3,(H,31,32)
InChIKeySJMAEAWOOQMWGT-UHFFFAOYSA-N
MW458.01 g/mol
LogP7.37
Rot. Bonds6

About 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde

2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde (PubChem CID 123156202) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde
PubChem CID123156202
Molecular FormulaC28H28ClN3O
Molecular Weight458.01 g/mol
Exact Mass457.19
IUPAC Name2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde
SMILESCCc1cc(Cl)c2nc(-c3ccc(-c4ccc(C5CCC(CC=O)CC5)cc4)nc3)[nH]c2c1
InChIInChI=1S/C28H28ClN3O/c1-2-18-15-24(29)27-26(16-18)31-28(32-27)23-11-12-25(30-17-23)22-9-7-21(8-10-22)20-5-3-19(4-6-20)13-14-33/h7-12,14-17,19-20H,2-6,13H2,1H3,(H,31,32)
InChIKeySJMAEAWOOQMWGT-UHFFFAOYSA-N
XLogP7.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde with MolForge

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Related Compounds

5-ethyl-2-[4-(4-ethylcyclohexyl)phenyl]pyridine
CID 3126265
2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960661
2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959505
2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56961238
methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate
CID 56959359
2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 141352799
2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 118030645
2-[4-[4-[5-[4-prop-1-en-2-yl-5-[(E)-2-(1,3-thiazol-5-yl)prop-1-enyl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 123545289
5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
CID 67569946
2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde
CID 123304218
2-[4-[[5-[5-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572387
2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde?
The IUPAC name of 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde (CID 123156202) is 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde is CCc1cc(Cl)c2nc(-c3ccc(-c4ccc(C5CCC(CC=O)CC5)cc4)nc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde?
The InChIKey is SJMAEAWOOQMWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-2-18-15-24(29)27-26(16-18)31-28(32-27)23-11-12-25(30-17-23)22-9-7-21(8-10-22)20-5-3-19(4-6-20)13-14-33/h7-12,14-17,19-20H,2-6,13H2,1H3,(H,31,32).
What are the key properties of 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde?
2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde has a molecular weight of 458.01 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(4-chloro-6-ethyl-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetaldehyde is sourced from PubChem (CID 123156202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).