(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide

C19H13BrF2N2O4 — CID 31508262

IUPAC(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCN1C(=O)c2ccc(NC(=O)/C=C/c3cc(Br)ccc3OC(F)F)cc2C1=O
InChIInChI=1S/C19H13BrF2N2O4/c1-24-17(26)13-5-4-12(9-14(13)18(24)27)23-16(25)7-2-10-8-11(20)3-6-15(10)28-19(21)22/h2-9,19H,1H3,(H,23,25)/b7-2+
InChIKeyXFNNIPWECPTFHQ-FARCUNLSSA-N
MW451.22 g/mol
LogP3.93
Rot. Bonds5

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide (PubChem CID 31508262) has the molecular formula C19H13BrF2N2O4 and a molecular weight of 451.22 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
PubChem CID31508262
Molecular FormulaC19H13BrF2N2O4
Molecular Weight451.22 g/mol
Exact Mass450.00
IUPAC Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCN1C(=O)c2ccc(NC(=O)/C=C/c3cc(Br)ccc3OC(F)F)cc2C1=O
InChIInChI=1S/C19H13BrF2N2O4/c1-24-17(26)13-5-4-12(9-14(13)18(24)27)23-16(25)7-2-10-8-11(20)3-6-15(10)28-19(21)22/h2-9,19H,1H3,(H,23,25)/b7-2+
InChIKeyXFNNIPWECPTFHQ-FARCUNLSSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508611
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507
(E)-3-(5-bromofuran-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 2313865
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 23097516
(E)-N-(2,4-dibromophenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16591585
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
CID 103599180
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3481545
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide (CID 31508262) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide is CN1C(=O)c2ccc(NC(=O)/C=C/c3cc(Br)ccc3OC(F)F)cc2C1=O.
What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The InChIKey is XFNNIPWECPTFHQ-FARCUNLSSA-N. The full InChI is InChI=1S/C19H13BrF2N2O4/c1-24-17(26)13-5-4-12(9-14(13)18(24)27)23-16(25)7-2-10-8-11(20)3-6-15(10)28-19(21)22/h2-9,19H,1H3,(H,23,25)/b7-2+.
What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide has a molecular weight of 451.22 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 31508262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).