methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate

C15H17F2NO4 — CID 43052706

IUPACmethyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C15H17F2NO4/c1-21-14(20)7-4-10-18-13(19)9-8-11-5-2-3-6-12(11)22-15(16)17/h2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,18,19)/b9-8+
InChIKeyPPQGYUKDFQIXGI-CMDGGOBGSA-N
MW313.30 g/mol
LogP2.37
Rot. Bonds8

About methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate

methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate (PubChem CID 43052706) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
PubChem CID43052706
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C15H17F2NO4/c1-21-14(20)7-4-10-18-13(19)9-8-11-5-2-3-6-12(11)22-15(16)17/h2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,18,19)/b9-8+
InChIKeyPPQGYUKDFQIXGI-CMDGGOBGSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-phenoxypropyl)prop-2-enamide
CID 33175801
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 134051873
methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate
CID 102534934
3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
CID 78871206
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
(E)-3-[2-(difluoromethoxy)phenyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 24611478
methyl 6-(3-naphthalen-1-ylprop-2-enoylamino)hexanoate
CID 66958409
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 111486475
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate (CID 43052706) is methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate is COC(=O)CCCNC(=O)/C=C/c1ccccc1OC(F)F.
What is the InChIKey of methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate?
The InChIKey is PPQGYUKDFQIXGI-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-21-14(20)7-4-10-18-13(19)9-8-11-5-2-3-6-12(11)22-15(16)17/h2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,18,19)/b9-8+.
What are the key properties of methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate?
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate has a molecular weight of 313.30 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 43052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).