(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

C18H14F2N2O4 — CID 51153400

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H14F2N2O4/c19-18(20)26-13-5-1-11(2-6-13)3-8-16(23)21-12-4-7-15-14(9-12)22-17(24)10-25-15/h1-9,18H,10H2,(H,21,23)(H,22,24)/b8-3+
InChIKeyTVKXAKMKKWRXRJ-FPYGCLRLSA-N
MW360.32 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 51153400) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID51153400
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H14F2N2O4/c19-18(20)26-13-5-1-11(2-6-13)3-8-16(23)21-12-4-7-15-14(9-12)22-17(24)10-25-15/h1-9,18H,10H2,(H,21,23)(H,22,24)/b8-3+
InChIKeyTVKXAKMKKWRXRJ-FPYGCLRLSA-N
XLogP3.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153506
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34039399
2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 17011277
(E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 51153507
(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
CID 110493178
(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34075573
(2S)-2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 35573493
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
(2R)-2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 35573491
(E)-3-[4-(difluoromethoxy)phenyl]-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide
CID 26211838
2-(4-ethylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 43843044
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 2654528

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 51153400) is (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is TVKXAKMKKWRXRJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c19-18(20)26-13-5-1-11(2-6-13)3-8-16(23)21-12-4-7-15-14(9-12)22-17(24)10-25-15/h1-9,18H,10H2,(H,21,23)(H,22,24)/b8-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 360.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 51153400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).