(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide

C25H19N5O4 — CID 70066901

IUPAC(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc[nH]c(=O)c1)Nc1cccc(-c2cccc(Nc3ncccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C25H19N5O4/c31-23(10-9-17-11-13-26-24(32)14-17)28-20-6-1-4-18(15-20)19-5-2-7-21(16-19)29-25-22(30(33)34)8-3-12-27-25/h1-16H,(H,26,32)(H,27,29)(H,28,31)/b10-9+
InChIKeySFDWPZPHZGTQAH-MDZDMXLPSA-N
MW453.46 g/mol
LogP4.74
Rot. Bonds7

About (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide

(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide (PubChem CID 70066901) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide
PubChem CID70066901
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc[nH]c(=O)c1)Nc1cccc(-c2cccc(Nc3ncccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C25H19N5O4/c31-23(10-9-17-11-13-26-24(32)14-17)28-20-6-1-4-18(15-20)19-5-2-7-21(16-19)29-25-22(30(33)34)8-3-12-27-25/h1-16H,(H,26,32)(H,27,29)(H,28,31)/b10-9+
InChIKeySFDWPZPHZGTQAH-MDZDMXLPSA-N
XLogP4.74
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine
CID 54156368
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
3-(3-chlorophenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 896227
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17050340
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1344263
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-3-(3-aminophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 115342730
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide (CID 70066901) is (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide is O=C(/C=C/c1cc[nH]c(=O)c1)Nc1cccc(-c2cccc(Nc3ncccc3[N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide?
The InChIKey is SFDWPZPHZGTQAH-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H19N5O4/c31-23(10-9-17-11-13-26-24(32)14-17)28-20-6-1-4-18(15-20)19-5-2-7-21(16-19)29-25-22(30(33)34)8-3-12-27-25/h1-16H,(H,26,32)(H,27,29)(H,28,31)/b10-9+.
What are the key properties of (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide?
(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide has a molecular weight of 453.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide is sourced from PubChem (CID 70066901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).