3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one

C22H13ClN4O2 — CID 3465479

IUPAC3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
SMILESO=c1oc2ccc(/N=N/c3ccc(Cl)cc3)cc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13ClN4O2/c23-14-5-7-15(8-6-14)26-27-16-9-10-20-13(11-16)12-17(22(28)29-20)21-24-18-3-1-2-4-19(18)25-21/h1-12H,(H,24,25)/b27-26+
InChIKeyJRCGWSQOYNGNSY-CYYJNZCTSA-N
MW400.83 g/mol
LogP6.41
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one

3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one (PubChem CID 3465479) has the molecular formula C22H13ClN4O2 and a molecular weight of 400.83 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
PubChem CID3465479
Molecular FormulaC22H13ClN4O2
Molecular Weight400.83 g/mol
Exact Mass400.07
IUPAC Name3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
SMILESO=c1oc2ccc(/N=N/c3ccc(Cl)cc3)cc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13ClN4O2/c23-14-5-7-15(8-6-14)26-27-16-9-10-20-13(11-16)12-17(22(28)29-20)21-24-18-3-1-2-4-19(18)25-21/h1-12H,(H,24,25)/b27-26+
InChIKeyJRCGWSQOYNGNSY-CYYJNZCTSA-N
XLogP6.41
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.83
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
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CID 142605433
2-(1H-benzimidazol-2-yl)-5-chloro-1,3-benzoxazole
CID 135692693
4-[[3-(1H-benzimidazol-2-yl)chromen-2-ylidene]amino]benzonitrile
CID 4306404
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263798
2-(1H-benzimidazol-2-yl)-4-[(4-methylphenyl)diazenyl]phenol
CID 136742410
3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
CID 17078675
6-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chlorophenyl)-1H-benzimidazole
CID 135280717
3-(1H-benzimidazol-2-yl)-6-methoxy-N-(4-methylphenyl)chromen-2-imine
CID 5128973
2-(2,5-difluorophenyl)-1H-benzimidazole
CID 43348986
5-(1H-benzimidazol-2-yl)-7H-thieno[2,3-b]pyridin-6-one
CID 135834134

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one (CID 3465479) is 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one is O=c1oc2ccc(/N=N/c3ccc(Cl)cc3)cc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one?
The InChIKey is JRCGWSQOYNGNSY-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H13ClN4O2/c23-14-5-7-15(8-6-14)26-27-16-9-10-20-13(11-16)12-17(22(28)29-20)21-24-18-3-1-2-4-19(18)25-21/h1-12H,(H,24,25)/b27-26+.
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one?
3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one has a molecular weight of 400.83 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one is sourced from PubChem (CID 3465479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).