N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide

C16H14Cl2N2O2 — CID 135490380

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H14Cl2N2O2/c17-13-8-12(16(22)14(18)9-13)10-19-20-15(21)7-6-11-4-2-1-3-5-11/h1-5,8-10,22H,6-7H2,(H,20,21)/b19-10+
InChIKeyXXKKHYJQAMRZBO-VXLYETTFSA-N
MW337.21 g/mol
LogP3.78
Rot. Bonds5

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide (PubChem CID 135490380) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
PubChem CID135490380
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H14Cl2N2O2/c17-13-8-12(16(22)14(18)9-13)10-19-20-15(21)7-6-11-4-2-1-3-5-11/h1-5,8-10,22H,6-7H2,(H,20,21)/b19-10+
InChIKeyXXKKHYJQAMRZBO-VXLYETTFSA-N
XLogP3.78
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide (CID 135490380) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide is O=C(CCc1ccccc1)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?
The InChIKey is XXKKHYJQAMRZBO-VXLYETTFSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c17-13-8-12(16(22)14(18)9-13)10-19-20-15(21)7-6-11-4-2-1-3-5-11/h1-5,8-10,22H,6-7H2,(H,20,21)/b19-10+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide has a molecular weight of 337.21 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 135490380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).