methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate

C17H11ClF2N2O3 — CID 136577543

IUPACmethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C(\O)c1cc(F)c(F)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H11ClF2N2O3/c1-25-17(24)14(16-21-12-4-2-3-5-13(12)22-16)15(23)8-6-10(19)11(20)7-9(8)18/h2-7,23H,1H3,(H,21,22)/b15-14-
InChIKeyGIGVAUUFHIAETO-PFONDFGASA-N
MW364.74 g/mol
LogP4.09
Rot. Bonds3

About methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate

methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate (PubChem CID 136577543) has the molecular formula C17H11ClF2N2O3 and a molecular weight of 364.74 g/mol. Its IUPAC name is methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
PubChem CID136577543
Molecular FormulaC17H11ClF2N2O3
Molecular Weight364.74 g/mol
Exact Mass364.04
IUPAC Namemethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C(\O)c1cc(F)c(F)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H11ClF2N2O3/c1-25-17(24)14(16-21-12-4-2-3-5-13(12)22-16)15(23)8-6-10(19)11(20)7-9(8)18/h2-7,23H,1H3,(H,21,22)/b15-14-
InChIKeyGIGVAUUFHIAETO-PFONDFGASA-N
XLogP4.09
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(1H-benzimidazol-2-yl)-4-(3-chloro-4-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 135883458
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4,5-difluorobenzamide
CID 78769893
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-chloro-4,5-difluorobenzamide
CID 26264638
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
CID 2330762
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135909004
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135925556
methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate
CID 135480815
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,4-dichloro-5-fluorobenzamide
CID 134059923
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate (CID 136577543) is methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate is COC(=O)/C(=C(\O)c1cc(F)c(F)cc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is GIGVAUUFHIAETO-PFONDFGASA-N. The full InChI is InChI=1S/C17H11ClF2N2O3/c1-25-17(24)14(16-21-12-4-2-3-5-13(12)22-16)15(23)8-6-10(19)11(20)7-9(8)18/h2-7,23H,1H3,(H,21,22)/b15-14-.
What are the key properties of methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate?
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 364.74 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 136577543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).