N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide

C22H17N3O5 — CID 134154755

IUPACN-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)ccn1
InChIInChI=1S/C22H17N3O5/c1-23-22(27)20-14-19(12-13-24-20)30-18-9-2-15(3-10-18)4-11-21(26)16-5-7-17(8-6-16)25(28)29/h2-14H,1H3,(H,23,27)/b11-4+
InChIKeyUCZIVQUNQVFDDA-NYYWCZLTSA-N
MW403.39 g/mol
LogP4.04
Rot. Bonds7

About N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide (PubChem CID 134154755) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide
PubChem CID134154755
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC NameN-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)ccn1
InChIInChI=1S/C22H17N3O5/c1-23-22(27)20-14-19(12-13-24-20)30-18-9-2-15(3-10-18)4-11-21(26)16-5-7-17(8-6-16)25(28)29/h2-14H,1H3,(H,23,27)/b11-4+
InChIKeyUCZIVQUNQVFDDA-NYYWCZLTSA-N
XLogP4.04
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
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

N-methyl-4-[4-[5-(4-nitrophenyl)-1,4-dihydropyrazol-5-yl]phenoxy]pyridine-2-carboxamide
CID 141456081
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040422
N-methyl-4-[4-[4-(4-nitrophenyl)-2H-pyrimidin-1-yl]phenoxy]pyridine-2-carboxamide
CID 141417740
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[[(3,4-dimethylbenzoyl)amino]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11212255
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide (CID 134154755) is N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide?
The InChIKey is UCZIVQUNQVFDDA-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-23-22(27)20-14-19(12-13-24-20)30-18-9-2-15(3-10-18)4-11-21(26)16-5-7-17(8-6-16)25(28)29/h2-14H,1H3,(H,23,27)/b11-4+.
What are the key properties of N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 134154755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).