3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide

C18H14F2N2O3 — CID 103599180

IUPAC3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1OC(F)F)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C18H14F2N2O3/c19-18(20)25-15-4-2-1-3-11(15)6-8-16(23)22-13-7-5-12-10-21-17(24)14(12)9-13/h1-9,18H,10H2,(H,21,24)(H,22,23)
InChIKeyXTZCQVPKHOTXOJ-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide (PubChem CID 103599180) has the molecular formula C18H14F2N2O3 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
PubChem CID103599180
Molecular FormulaC18H14F2N2O3
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1OC(F)F)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C18H14F2N2O3/c19-18(20)25-15-4-2-1-3-11(15)6-8-16(23)22-13-7-5-12-10-21-17(24)14(12)9-13/h1-9,18H,10H2,(H,21,24)(H,22,23)
InChIKeyXTZCQVPKHOTXOJ-UHFFFAOYSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16596504
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 55727691
(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51099796
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
CID 72686946
(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508262
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 75533554
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 55710955

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide (CID 103599180) is 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide is O=C(C=Cc1ccccc1OC(F)F)Nc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide?
The InChIKey is XTZCQVPKHOTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3/c19-18(20)25-15-4-2-1-3-11(15)6-8-16(23)22-13-7-5-12-10-21-17(24)14(12)9-13/h1-9,18H,10H2,(H,21,24)(H,22,23).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide has a molecular weight of 344.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 103599180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).