4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol

C26H24N4O2 — CID 136723881

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H24N4O2/c1-16-12-21-22(13-17(16)2)29-26(28-21)24-23(31)14-30(25(24)27)19-8-10-20(11-9-19)32-15-18-6-4-3-5-7-18/h3-13,27,31H,14-15H2,1-2H3,(H,28,29)/b27-25-
InChIKeyRCUQNBCRHZQHGQ-RFBIWTDZSA-N
MW424.50 g/mol
LogP5.53
Rot. Bonds5

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol (PubChem CID 136723881) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
PubChem CID136723881
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H24N4O2/c1-16-12-21-22(13-17(16)2)29-26(28-21)24-23(31)14-30(25(24)27)19-8-10-20(11-9-19)32-15-18-6-4-3-5-7-18/h3-13,27,31H,14-15H2,1-2H3,(H,28,29)/b27-25-
InChIKeyRCUQNBCRHZQHGQ-RFBIWTDZSA-N
XLogP5.53
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723911
1-[4-(diethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723843
1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723844
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136726012
4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
CID 136723927
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136724179
4-(1-ethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136723751
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723921
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723909
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol (CID 136723881) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol?
The InChIKey is RCUQNBCRHZQHGQ-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-16-12-21-22(13-17(16)2)29-26(28-21)24-23(31)14-30(25(24)27)19-8-10-20(11-9-19)32-15-18-6-4-3-5-7-18/h3-13,27,31H,14-15H2,1-2H3,(H,28,29)/b27-25-.
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol has a molecular weight of 424.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136723881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).