methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate

C19H19FN2O4 — CID 102495981

IUPACmethyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C(NC(C)=O)=C(\Nc1ccc(OC)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O4/c1-12(23)21-18(19(24)26-3)17(13-4-6-14(20)7-5-13)22-15-8-10-16(25-2)11-9-15/h4-11,22H,1-3H3,(H,21,23)/b18-17+
InChIKeyZBPRVOQGVCFQNO-ISLYRVAYSA-N
MW358.37 g/mol
LogP2.92
Rot. Bonds6

About methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate

methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate (PubChem CID 102495981) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate
PubChem CID102495981
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namemethyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C(NC(C)=O)=C(\Nc1ccc(OC)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O4/c1-12(23)21-18(19(24)26-3)17(13-4-6-14(20)7-5-13)22-15-8-10-16(25-2)11-9-15/h4-11,22H,1-3H3,(H,21,23)/b18-17+
InChIKeyZBPRVOQGVCFQNO-ISLYRVAYSA-N
XLogP2.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
methyl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079465
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
4-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 8884358
2-bromo-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 9191814
2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 2227245
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045
4-fluoro-N-[4-(4-methoxyanilino)sulfanylphenyl]benzamide
CID 170977170
N-[4-(4-acetamidoanilino)phenyl]-4-methoxybenzamide
CID 112988363
N-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110438737
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048012

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate (CID 102495981) is methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate is COC(=O)/C(NC(C)=O)=C(\Nc1ccc(OC)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate?
The InChIKey is ZBPRVOQGVCFQNO-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-12(23)21-18(19(24)26-3)17(13-4-6-14(20)7-5-13)22-15-8-10-16(25-2)11-9-15/h4-11,22H,1-3H3,(H,21,23)/b18-17+.
What are the key properties of methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate?
methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate has a molecular weight of 358.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-(4-fluorophenyl)-3-(4-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 102495981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).