6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione

C14H7ClF2N2O3 — CID 165129352

IUPAC6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
SMILESCOC1=C(Cl)C(=O)c2[nH]c(-c3ccc(F)c(F)c3)nc2C1=O
InChIInChI=1S/C14H7ClF2N2O3/c1-22-13-8(15)11(20)9-10(12(13)21)19-14(18-9)5-2-3-6(16)7(17)4-5/h2-4H,1H3,(H,18,19)
InChIKeyPPEBIICAOQSGNP-UHFFFAOYSA-N
MW324.67 g/mol
LogP2.83
Rot. Bonds2

About 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione

6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione (PubChem CID 165129352) has the molecular formula C14H7ClF2N2O3 and a molecular weight of 324.67 g/mol. Its IUPAC name is 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
PubChem CID165129352
Molecular FormulaC14H7ClF2N2O3
Molecular Weight324.67 g/mol
Exact Mass324.01
IUPAC Name6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
SMILESCOC1=C(Cl)C(=O)c2[nH]c(-c3ccc(F)c(F)c3)nc2C1=O
InChIInChI=1S/C14H7ClF2N2O3/c1-22-13-8(15)11(20)9-10(12(13)21)19-14(18-9)5-2-3-6(16)7(17)4-5/h2-4H,1H3,(H,18,19)
InChIKeyPPEBIICAOQSGNP-UHFFFAOYSA-N
XLogP2.83
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione?
The IUPAC name of 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione (CID 165129352) is 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione?
The canonical SMILES for 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione is COC1=C(Cl)C(=O)c2[nH]c(-c3ccc(F)c(F)c3)nc2C1=O.
What is the InChIKey of 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione?
The InChIKey is PPEBIICAOQSGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2O3/c1-22-13-8(15)11(20)9-10(12(13)21)19-14(18-9)5-2-3-6(16)7(17)4-5/h2-4H,1H3,(H,18,19).
What are the key properties of 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione?
6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione has a molecular weight of 324.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 165129352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).