N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene

C28H35Cl2N5O — CID 143864395

IUPACN-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene
SMILESC=C(C)C.NC=O.[H]/N=C(/Cc1ccccn1)N(CC(/C=C(/Cl)CCl)=C/C=C)/C(Cc1ccccc1)=N/[H]
InChIInChI=1S/C23H24Cl2N4.C4H8.CH3NO/c1-2-8-19(13-20(25)16-24)17-29(22(26)14-18-9-4-3-5-10-18)23(27)15-21-11-6-7-12-28-21;1-4(2)3;2-1-3/h2-13,26-27H,1,14-17H2;1H2,2-3H3;1H,(H2,2,3)/b19-8+,20-13+,26-22+,27-23-;;
InChIKeyPIGYGFYCIDTGGX-NDVAIRKISA-N
MW528.53 g/mol
LogP6.28
Rot. Bonds9

About N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene

N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene (PubChem CID 143864395) has the molecular formula C28H35Cl2N5O and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene.

Molecular Properties

Compound NameN-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene
PubChem CID143864395
Molecular FormulaC28H35Cl2N5O
Molecular Weight528.53 g/mol
Exact Mass527.22
IUPAC NameN-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene
SMILESC=C(C)C.NC=O.[H]/N=C(/Cc1ccccn1)N(CC(/C=C(/Cl)CCl)=C/C=C)/C(Cc1ccccc1)=N/[H]
InChIInChI=1S/C23H24Cl2N4.C4H8.CH3NO/c1-2-8-19(13-20(25)16-24)17-29(22(26)14-18-9-4-3-5-10-18)23(27)15-21-11-6-7-12-28-21;1-4(2)3;2-1-3/h2-13,26-27H,1,14-17H2;1H2,2-3H3;1H,(H2,2,3)/b19-8+,20-13+,26-22+,27-23-;;
InChIKeyPIGYGFYCIDTGGX-NDVAIRKISA-N
XLogP6.28
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene?
The IUPAC name of N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene (CID 143864395) is N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene.
What is the SMILES notation for N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene?
The canonical SMILES for N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene is C=C(C)C.NC=O.[H]/N=C(/Cc1ccccn1)N(CC(/C=C(/Cl)CCl)=C/C=C)/C(Cc1ccccc1)=N/[H].
What is the InChIKey of N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene?
The InChIKey is PIGYGFYCIDTGGX-NDVAIRKISA-N. The full InChI is InChI=1S/C23H24Cl2N4.C4H8.CH3NO/c1-2-8-19(13-20(25)16-24)17-29(22(26)14-18-9-4-3-5-10-18)23(27)15-21-11-6-7-12-28-21;1-4(2)3;2-1-3/h2-13,26-27H,1,14-17H2;1H2,2-3H3;1H,(H2,2,3)/b19-8+,20-13+,26-22+,27-23-;;.
What are the key properties of N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene?
N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene has a molecular weight of 528.53 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[(E)-2,3-dichloroprop-1-enyl]penta-2,4-dienyl]-2-phenyl-N-(2-pyridin-2-ylethanimidoyl)ethanimidamide;formamide;2-methylprop-1-ene is sourced from PubChem (CID 143864395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).