carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol

C31H27ClEsF2N3O5-3 — CID 166114264

IUPACcarbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol
SMILES[CH2-]CO.[CH2-]n1c(Cc2ccc(Oc3ccnc(COc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.[CH3-].[Es]
InChIInChI=1S/C28H19ClF2N3O4.C2H5O.CH3.Es/c1-34-25-10-17(28(35)36)3-6-24(25)33-27(34)11-16-2-5-20(14-22(16)30)38-21-8-9-32-19(13-21)15-37-26-7-4-18(29)12-23(26)31;1-2-3;;/h2-10,12-14H,1,11,15H2,(H,35,36);3H,1-2H2;1H3;/q3*-1;
InChIKeyXECYPKUKMMERNR-UHFFFAOYSA-N
MW847.02 g/mol
LogP6.93
Rot. Bonds8

About carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol

carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol (PubChem CID 166114264) has the molecular formula C31H27ClEsF2N3O5-3 and a molecular weight of 847.02 g/mol. Its IUPAC name is carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol.

Molecular Properties

Compound Namecarbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol
PubChem CID166114264
Molecular FormulaC31H27ClEsF2N3O5-3
Molecular Weight847.02 g/mol
Exact Mass846.25
IUPAC Namecarbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol
SMILES[CH2-]CO.[CH2-]n1c(Cc2ccc(Oc3ccnc(COc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.[CH3-].[Es]
InChIInChI=1S/C28H19ClF2N3O4.C2H5O.CH3.Es/c1-34-25-10-17(28(35)36)3-6-24(25)33-27(34)11-16-2-5-20(14-22(16)30)38-21-8-9-32-19(13-21)15-37-26-7-4-18(29)12-23(26)31;1-2-3;;/h2-10,12-14H,1,11,15H2,(H,35,36);3H,1-2H2;1H3;/q3*-1;
InChIKeyXECYPKUKMMERNR-UHFFFAOYSA-N
XLogP6.93
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol?
The IUPAC name of carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol (CID 166114264) is carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol.
What is the SMILES notation for carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol?
The canonical SMILES for carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol is [CH2-]CO.[CH2-]n1c(Cc2ccc(Oc3ccnc(COc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.[CH3-].[Es].
What is the InChIKey of carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol?
The InChIKey is XECYPKUKMMERNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF2N3O4.C2H5O.CH3.Es/c1-34-25-10-17(28(35)36)3-6-24(25)33-27(34)11-16-2-5-20(14-22(16)30)38-21-8-9-32-19(13-21)15-37-26-7-4-18(29)12-23(26)31;1-2-3;;/h2-10,12-14H,1,11,15H2,(H,35,36);3H,1-2H2;1H3;/q3*-1;.
What are the key properties of carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol?
carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol has a molecular weight of 847.02 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-fluorophenyl]methyl]-3-methanidylbenzimidazole-5-carboxylic acid;einsteinium;ethanol is sourced from PubChem (CID 166114264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).