(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide

C22H22ClFN4O4 — CID 173467900

IUPAC(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(Oc1ccccc1/C(=N\OC)C(=O)NC)/C(F)=C(\N=CN)Oc1cccc(Cl)c1C
InChIInChI=1S/C22H22ClFN4O4/c1-13-16(23)9-7-11-17(13)32-22(27-12-25)19(24)14(2)31-18-10-6-5-8-15(18)20(28-30-4)21(29)26-3/h5-12H,2H2,1,3-4H3,(H2,25,27)(H,26,29)/b22-19-,28-20+
InChIKeyUBRDDLACYKGCEU-DHKAZJEUSA-N
MW460.89 g/mol
LogP3.84
Rot. Bonds9

About (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 173467900) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID173467900
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(Oc1ccccc1/C(=N\OC)C(=O)NC)/C(F)=C(\N=CN)Oc1cccc(Cl)c1C
InChIInChI=1S/C22H22ClFN4O4/c1-13-16(23)9-7-11-17(13)32-22(27-12-25)19(24)14(2)31-18-10-6-5-8-15(18)20(28-30-4)21(29)26-3/h5-12H,2H2,1,3-4H3,(H2,25,27)(H,26,29)/b22-19-,28-20+
InChIKeyUBRDDLACYKGCEU-DHKAZJEUSA-N
XLogP3.84
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide (CID 173467900) is (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide is C=C(Oc1ccccc1/C(=N\OC)C(=O)NC)/C(F)=C(\N=CN)Oc1cccc(Cl)c1C.
What is the InChIKey of (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is UBRDDLACYKGCEU-DHKAZJEUSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-13-16(23)9-7-11-17(13)32-22(27-12-25)19(24)14(2)31-18-10-6-5-8-15(18)20(28-30-4)21(29)26-3/h5-12H,2H2,1,3-4H3,(H2,25,27)(H,26,29)/b22-19-,28-20+.
What are the key properties of (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 460.89 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 173467900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).