N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide

C22H19BrClN3O4 — CID 6877152

IUPACN-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOC1=C(C(=CC(=C1)/C=N/NC(=O)C2=CC=NC=C2)Cl)OCCOC3=CC=C(C=C3)Br
InChIInChI=1S/C22H19BrClN3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)/b26-14+
InChIKeyWFLXRFMYNVVERX-VULFUBBASA-N
MW504.80 g/mol
LogP4.70
Rot. Bonds9

About N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide

N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide (PubChem CID 6877152) has the molecular formula C22H19BrClN3O4 and a molecular weight of 504.80 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide
PubChem CID6877152
Molecular FormulaC22H19BrClN3O4
Molecular Weight504.80 g/mol
Exact Mass503.02
IUPAC NameN-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOC1=C(C(=CC(=C1)/C=N/NC(=O)C2=CC=NC=C2)Cl)OCCOC3=CC=C(C=C3)Br
InChIInChI=1S/C22H19BrClN3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)/b26-14+
InChIKeyWFLXRFMYNVVERX-VULFUBBASA-N
XLogP4.70
TPSA82.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity571

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.80
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide?
The IUPAC name of N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide (CID 6877152) is N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide is COC1=C(C(=CC(=C1)/C=N/NC(=O)C2=CC=NC=C2)Cl)OCCOC3=CC=C(C=C3)Br.
What is the InChIKey of N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide?
The InChIKey is WFLXRFMYNVVERX-VULFUBBASA-N. The full InChI is InChI=1S/C22H19BrClN3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)/b26-14+.
What are the key properties of N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide?
N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide has a molecular weight of 504.80 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-{4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl}methylidene]pyridine-4-carbohydrazide is sourced from PubChem (CID 6877152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).