(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide

C19H17N3O5 — CID 167495751

IUPAC(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide
SMILESC#CCOC/C=C/C(=O)Nc1ccc(Oc2ncc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O5/c1-3-10-26-11-4-5-18(23)21-15-6-8-16(9-7-15)27-19-17(22(24)25)12-14(2)13-20-19/h1,4-9,12-13H,10-11H2,2H3,(H,21,23)/b5-4+
InChIKeyVUKAAAAXJYQXRN-SNAWJCMRSA-N
MW367.36 g/mol
LogP3.24
Rot. Bonds8

About (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide

(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide (PubChem CID 167495751) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide
PubChem CID167495751
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide
SMILESC#CCOC/C=C/C(=O)Nc1ccc(Oc2ncc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O5/c1-3-10-26-11-4-5-18(23)21-15-6-8-16(9-7-15)27-19-17(22(24)25)12-14(2)13-20-19/h1,4-9,12-13H,10-11H2,2H3,(H,21,23)/b5-4+
InChIKeyVUKAAAAXJYQXRN-SNAWJCMRSA-N
XLogP3.24
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide
CID 167495872
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
CID 167495740
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
5-methyl-3-nitro-2-phenoxypyridine
CID 143610713
N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 167495922
2-fluoro-N-[5-[(5-methyl-3-nitro-2-pyridinyl)oxy]-2-pyridinyl]prop-2-enamide
CID 167495886
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
2-methyl-3-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenol
CID 66280066
2-[(5-bromo-3-pyridinyl)oxy]-5-methyl-3-nitropyridine
CID 66279586
5-methyl-2-(1-methylpyrazol-4-yl)oxy-3-nitropyridine
CID 100731820
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
N-[4-(3-methylphenoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 7925013

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide?
The IUPAC name of (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide (CID 167495751) is (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide.
What is the SMILES notation for (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide?
The canonical SMILES for (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide is C#CCOC/C=C/C(=O)Nc1ccc(Oc2ncc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide?
The InChIKey is VUKAAAAXJYQXRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-3-10-26-11-4-5-18(23)21-15-6-8-16(9-7-15)27-19-17(22(24)25)12-14(2)13-20-19/h1,4-9,12-13H,10-11H2,2H3,(H,21,23)/b5-4+.
What are the key properties of (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide?
(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide has a molecular weight of 367.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide is sourced from PubChem (CID 167495751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).