methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate

C20H17FN2O4 — CID 54728132

IUPACmethyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate
SMILESCC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1
InChIInChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
InChIKeyIYKUBGQVTQQVJG-ZCXUNETKSA-N
MW368.36 g/mol
LogP3.96
Rot. Bonds5

About methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate

methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate (PubChem CID 54728132) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate
PubChem CID54728132
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Namemethyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate
SMILESCC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1
InChIInChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
InChIKeyIYKUBGQVTQQVJG-ZCXUNETKSA-N
XLogP3.96
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate?
The IUPAC name of methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate (CID 54728132) is methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate.
What is the SMILES notation for methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate?
The canonical SMILES for methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate is CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate?
The InChIKey is IYKUBGQVTQQVJG-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-.
What are the key properties of methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate?
methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate has a molecular weight of 368.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(Z)-2-cyano-3-hydroxypent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate is sourced from PubChem (CID 54728132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).