(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide

C25H25N3O3 — CID 90808315

IUPAC(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)C1=C(C#Cc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1
InChIInChI=1S/C25H25N3O3/c1-17-15-19(22(16-18(17)2)24(28-30-4)25(29)26-3)13-14-20-9-8-12-23(27-20)31-21-10-6-5-7-11-21/h5-12H,15-16H2,1-4H3,(H,26,29)/b28-24+
InChIKeyRPKOLGXDPXCZTN-ZZIIXHQDSA-N
MW415.49 g/mol
LogP4.40
Rot. Bonds5

About (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide

(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (PubChem CID 90808315) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
PubChem CID90808315
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)C1=C(C#Cc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1
InChIInChI=1S/C25H25N3O3/c1-17-15-19(22(16-18(17)2)24(28-30-4)25(29)26-3)13-14-20-9-8-12-23(27-20)31-21-10-6-5-7-11-21/h5-12H,15-16H2,1-4H3,(H,26,29)/b28-24+
InChIKeyRPKOLGXDPXCZTN-ZZIIXHQDSA-N
XLogP4.40
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (CID 90808315) is (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)C1=C(C#Cc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1.
What is the InChIKey of (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The InChIKey is RPKOLGXDPXCZTN-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-17-15-19(22(16-18(17)2)24(28-30-4)25(29)26-3)13-14-20-9-8-12-23(27-20)31-21-10-6-5-7-11-21/h5-12H,15-16H2,1-4H3,(H,26,29)/b28-24+.
What are the key properties of (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide has a molecular weight of 415.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 90808315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).