methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate

C22H21F2N3O3 — CID 11711315

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCn2ccnc2)c(F)c1
InChIInChI=1S/C22H21F2N3O3/c1-30-22(29)21-17(4-2-5-18(21)23)15-7-8-16(19(24)12-15)13-26-20(28)6-3-10-27-11-9-25-14-27/h2,4-5,7-9,11-12,14H,3,6,10,13H2,1H3,(H,26,28)
InChIKeyYDGMBVYDKXJUHB-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.71
Rot. Bonds8

About methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate (PubChem CID 11711315) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate
PubChem CID11711315
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCn2ccnc2)c(F)c1
InChIInChI=1S/C22H21F2N3O3/c1-30-22(29)21-17(4-2-5-18(21)23)15-7-8-16(19(24)12-15)13-26-20(28)6-3-10-27-11-9-25-14-27/h2,4-5,7-9,11-12,14H,3,6,10,13H2,1H3,(H,26,28)
InChIKeyYDGMBVYDKXJUHB-UHFFFAOYSA-N
XLogP3.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 10227615
ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
methyl 2-[4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 10324179
N-(3-Imidazol-1-yl-propyl)-phthalamic acid
CID 3132071
methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 10006693
Benzyl 3-[(2-benzyl-3-imidazol-1-ylpropanoyl)amino]propanoate
CID 137646744
2-[4-[(2-Butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10404658
Ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate
CID 10407955
Methyl 3-[(1-benzylimidazol-2-yl)carbamoyl]benzoate
CID 47067145
methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134132963
Ethyl 2-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate
CID 9977563
2-[4-[(2-Propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44351188

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate (CID 11711315) is methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCn2ccnc2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate?
The InChIKey is YDGMBVYDKXJUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-30-22(29)21-17(4-2-5-18(21)23)15-7-8-16(19(24)12-15)13-26-20(28)6-3-10-27-11-9-25-14-27/h2,4-5,7-9,11-12,14H,3,6,10,13H2,1H3,(H,26,28).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate has a molecular weight of 413.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate is sourced from PubChem (CID 11711315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).