N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide

C21H13Cl3N4O2 — CID 53433348

IUPACN-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide
SMILESO=CN(c1ccc(-c2nc(Cl)c(Cl)[nH]2)cc1)c1cccnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3N4O2/c22-14-5-9-16(10-6-14)30-21-17(2-1-11-25-21)28(12-29)15-7-3-13(4-8-15)20-26-18(23)19(24)27-20/h1-12H,(H,26,27)
InChIKeyIJIPNERDZOEQKC-UHFFFAOYSA-N
MW459.72 g/mol
LogP6.52
Rot. Bonds6

About N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide

N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide (PubChem CID 53433348) has the molecular formula C21H13Cl3N4O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide
PubChem CID53433348
Molecular FormulaC21H13Cl3N4O2
Molecular Weight459.72 g/mol
Exact Mass458.01
IUPAC NameN-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide
SMILESO=CN(c1ccc(-c2nc(Cl)c(Cl)[nH]2)cc1)c1cccnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3N4O2/c22-14-5-9-16(10-6-14)30-21-17(2-1-11-25-21)28(12-29)15-7-3-13(4-8-15)20-26-18(23)19(24)27-20/h1-12H,(H,26,27)
InChIKeyIJIPNERDZOEQKC-UHFFFAOYSA-N
XLogP6.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide (CID 53433348) is N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide is O=CN(c1ccc(-c2nc(Cl)c(Cl)[nH]2)cc1)c1cccnc1Oc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide?
The InChIKey is IJIPNERDZOEQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N4O2/c22-14-5-9-16(10-6-14)30-21-17(2-1-11-25-21)28(12-29)15-7-3-13(4-8-15)20-26-18(23)19(24)27-20/h1-12H,(H,26,27).
What are the key properties of N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide?
N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide has a molecular weight of 459.72 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[4-(4,5-dichloro-1H-imidazol-2-yl)phenyl]formamide is sourced from PubChem (CID 53433348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).