methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C26H24FN3O3 — CID 138743591

IUPACmethyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2cc(F)ccc2/C=N\C)cc1
InChIInChI=1S/C26H24FN3O3/c1-4-33-26-29-23-7-5-6-21(25(31)32-3)24(23)30(26)16-17-8-10-18(11-9-17)22-14-20(27)13-12-19(22)15-28-2/h5-15H,4,16H2,1-3H3/b28-15-
InChIKeyHKAFIQOIHDPAIQ-MBTHVWNTSA-N
MW445.49 g/mol
LogP5.12
Rot. Bonds7

About methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 138743591) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID138743591
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Namemethyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2cc(F)ccc2/C=N\C)cc1
InChIInChI=1S/C26H24FN3O3/c1-4-33-26-29-23-7-5-6-21(25(31)32-3)24(23)30(26)16-17-8-10-18(11-9-17)22-14-20(27)13-12-19(22)15-28-2/h5-15H,4,16H2,1-3H3/b28-15-
InChIKeyHKAFIQOIHDPAIQ-MBTHVWNTSA-N
XLogP5.12
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668145
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138744024
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine
CID 87686743

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 138743591) is methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2cc(F)ccc2/C=N\C)cc1.
What is the InChIKey of methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is HKAFIQOIHDPAIQ-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-4-33-26-29-23-7-5-6-21(25(31)32-3)24(23)30(26)16-17-8-10-18(11-9-17)22-14-20(27)13-12-19(22)15-28-2/h5-15H,4,16H2,1-3H3/b28-15-.
What are the key properties of methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 138743591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).