2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

C20H16N4O2 — CID 135627054

IUPAC2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(/C=C/c4nc5ccccc5[nH]4)nc3cc21
InChIInChI=1S/C20H16N4O2/c1-20(2)11-9-15-16(10-14(11)24-19(20)25)26-18(23-15)8-7-17-21-12-5-3-4-6-13(12)22-17/h3-10H,1-2H3,(H,21,22)(H,24,25)/b8-7+
InChIKeyNVWQNRAMUIHAHT-BQYQJAHWSA-N
MW344.37 g/mol
LogP4.10
Rot. Bonds2

About 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 135627054) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID135627054
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(/C=C/c4nc5ccccc5[nH]4)nc3cc21
InChIInChI=1S/C20H16N4O2/c1-20(2)11-9-15-16(10-14(11)24-19(20)25)26-18(23-15)8-7-17-21-12-5-3-4-6-13(12)22-17/h3-10H,1-2H3,(H,21,22)(H,24,25)/b8-7+
InChIKeyNVWQNRAMUIHAHT-BQYQJAHWSA-N
XLogP4.10
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 135627054) is 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CC1(C)C(=O)Nc2cc3oc(/C=C/c4nc5ccccc5[nH]4)nc3cc21.
What is the InChIKey of 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is NVWQNRAMUIHAHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-20(2)11-9-15-16(10-14(11)24-19(20)25)26-18(23-15)8-7-17-21-12-5-3-4-6-13(12)22-17/h3-10H,1-2H3,(H,21,22)(H,24,25)/b8-7+.
What are the key properties of 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 344.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 135627054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).