1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone

C20H20N4O3 — CID 118370213

IUPAC1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone
SMILESC=C1C(O)=C(C(C)=O)C(C(/C=C\C)=C/C=N/O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H20N4O3/c1-4-5-14(8-9-23-27)19-18(13(3)25)20(26)12(2)24(19)15-6-7-16-17(10-15)22-11-21-16/h4-11,19,26-27H,2H2,1,3H3,(H,21,22)/b5-4-,14-8+,23-9+
InChIKeyFMNHKZXWCJJLPP-SCXNEQCSSA-N
MW364.41 g/mol
LogP3.63
Rot. Bonds5

About 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone

1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone (PubChem CID 118370213) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone
PubChem CID118370213
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone
SMILESC=C1C(O)=C(C(C)=O)C(C(/C=C\C)=C/C=N/O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H20N4O3/c1-4-5-14(8-9-23-27)19-18(13(3)25)20(26)12(2)24(19)15-6-7-16-17(10-15)22-11-21-16/h4-11,19,26-27H,2H2,1,3H3,(H,21,22)/b5-4-,14-8+,23-9+
InChIKeyFMNHKZXWCJJLPP-SCXNEQCSSA-N
XLogP3.63
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

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CID 155371572
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone (CID 118370213) is 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone is C=C1C(O)=C(C(C)=O)C(C(/C=C\C)=C/C=N/O)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone?
The InChIKey is FMNHKZXWCJJLPP-SCXNEQCSSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-5-14(8-9-23-27)19-18(13(3)25)20(26)12(2)24(19)15-6-7-16-17(10-15)22-11-21-16/h4-11,19,26-27H,2H2,1,3H3,(H,21,22)/b5-4-,14-8+,23-9+.
What are the key properties of 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone?
1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone has a molecular weight of 364.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 118370213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).