(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C23H15N3O5 — CID 56507188

IUPAC(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H15N3O5/c27-21(12-11-15-5-3-8-18(13-15)26(30)31)24-16-6-4-7-17(14-16)25-22(28)19-9-1-2-10-20(19)23(25)29/h1-14H,(H,24,27)/b12-11+
InChIKeyVDBYGXGIQMPWKG-VAWYXSNFSA-N
MW413.39 g/mol
LogP4.05
Rot. Bonds5

About (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 56507188) has the molecular formula C23H15N3O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID56507188
Molecular FormulaC23H15N3O5
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H15N3O5/c27-21(12-11-15-5-3-8-18(13-15)26(30)31)24-16-6-4-7-17(14-16)25-22(28)19-9-1-2-10-20(19)23(25)29/h1-14H,(H,24,27)/b12-11+
InChIKeyVDBYGXGIQMPWKG-VAWYXSNFSA-N
XLogP4.05
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 56507958
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 56507424
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76862848
(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6128442
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 56507188) is (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VDBYGXGIQMPWKG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H15N3O5/c27-21(12-11-15-5-3-8-18(13-15)26(30)31)24-16-6-4-7-17(14-16)25-22(28)19-9-1-2-10-20(19)23(25)29/h1-14H,(H,24,27)/b12-11+.
What are the key properties of (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 413.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 56507188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).