methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate

C16H19F2NO4 — CID 136561248

IUPACmethyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(=O)CCc1cccc(OC(F)F)c1
InChIInChI=1S/C16H19F2NO4/c1-11(15(21)22-2)8-9-19-14(20)7-6-12-4-3-5-13(10-12)23-16(17)18/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJMKVOHDXBJFZBB-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.46
Rot. Bonds8

About methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate

methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate (PubChem CID 136561248) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate
PubChem CID136561248
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namemethyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(=O)CCc1cccc(OC(F)F)c1
InChIInChI=1S/C16H19F2NO4/c1-11(15(21)22-2)8-9-19-14(20)7-6-12-4-3-5-13(10-12)23-16(17)18/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJMKVOHDXBJFZBB-UHFFFAOYSA-N
XLogP2.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 49337433
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N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
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N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)propanamide
CID 111102377
1-[4-(difluoromethoxy)phenyl]-3-[2-[3-(difluoromethoxy)phenyl]ethyl]urea
CID 59649481
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-phenylpropanamide
CID 111424772
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
2-[4-(difluoromethoxy)phenyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 32734290
2-[3-(difluoromethoxy)phenyl]ethanamine
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3-(4-fluorophenyl)-N-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
CID 100720745

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate (CID 136561248) is methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(=O)CCc1cccc(OC(F)F)c1.
What is the InChIKey of methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate?
The InChIKey is JMKVOHDXBJFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-11(15(21)22-2)8-9-19-14(20)7-6-12-4-3-5-13(10-12)23-16(17)18/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate?
methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate has a molecular weight of 327.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(difluoromethoxy)phenyl]propanoylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 136561248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).