(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C17H20F2N2O3 — CID 39888645

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)NCCCN1CCCC1=O
InChIInChI=1S/C17H20F2N2O3/c18-17(19)24-14-6-2-1-5-13(14)8-9-15(22)20-10-4-12-21-11-3-7-16(21)23/h1-2,5-6,8-9,17H,3-4,7,10-12H2,(H,20,22)/b9-8+
InChIKeyNTLIKIQVEVJXNA-CMDGGOBGSA-N
MW338.35 g/mol
LogP2.43
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 39888645) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID39888645
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)NCCCN1CCCC1=O
InChIInChI=1S/C17H20F2N2O3/c18-17(19)24-14-6-2-1-5-13(14)8-9-15(22)20-10-4-12-21-11-3-7-16(21)23/h1-2,5-6,8-9,17H,3-4,7,10-12H2,(H,20,22)/b9-8+
InChIKeyNTLIKIQVEVJXNA-CMDGGOBGSA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
CID 94550209
3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
CID 78871206
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-phenoxypropyl)prop-2-enamide
CID 33175801
3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 76585397
2-(difluoromethoxy)-3-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 78777512
(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 143445289
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 134051873
1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108904928
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
CID 55749846
3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 91607567
(Z)-4,4-dihydroxy-N-[6-(2-oxopyrrolidin-1-yl)hexyl]but-2-enamide
CID 135235066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 39888645) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is NTLIKIQVEVJXNA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c18-17(19)24-14-6-2-1-5-13(14)8-9-15(22)20-10-4-12-21-11-3-7-16(21)23/h1-2,5-6,8-9,17H,3-4,7,10-12H2,(H,20,22)/b9-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 338.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 39888645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).