(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one

C20H15N3O3 — CID 166206587

IUPAC(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2cccc(-c3ccncc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O3/c21-18-6-4-14(12-19(18)23(25)26)5-7-20(24)17-3-1-2-16(13-17)15-8-10-22-11-9-15/h1-13H,21H2/b7-5+
InChIKeySYHYVPNWZNGCKA-FNORWQNLSA-N
MW345.36 g/mol
LogP4.14
Rot. Bonds5

About (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one

(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one (PubChem CID 166206587) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
PubChem CID166206587
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2cccc(-c3ccncc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O3/c21-18-6-4-14(12-19(18)23(25)26)5-7-20(24)17-3-1-2-16(13-17)15-8-10-22-11-9-15/h1-13H,21H2/b7-5+
InChIKeySYHYVPNWZNGCKA-FNORWQNLSA-N
XLogP4.14
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
CID 91942990
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
CID 130286820
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one (CID 166206587) is (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one is Nc1ccc(/C=C/C(=O)c2cccc(-c3ccncc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is SYHYVPNWZNGCKA-FNORWQNLSA-N. The full InChI is InChI=1S/C20H15N3O3/c21-18-6-4-14(12-19(18)23(25)26)5-7-20(24)17-3-1-2-16(13-17)15-8-10-22-11-9-15/h1-13H,21H2/b7-5+.
What are the key properties of (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 345.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 166206587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).