N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

C19H19ClFN3O4 — CID 4044561

IUPACN-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Cl)c1O
InChIInChI=1S/C19H19ClFN3O4/c1-2-28-16-10-12(9-14(20)18(16)26)11-23-24-17(25)7-8-22-19(27)13-5-3-4-6-15(13)21/h3-6,9-11,26H,2,7-8H2,1H3,(H,22,27)(H,24,25)
InChIKeyGSTOPUXUEGIVIV-UHFFFAOYSA-N
MW407.83 g/mol
LogP2.85
Rot. Bonds8

About N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (PubChem CID 4044561) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
PubChem CID4044561
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC NameN-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Cl)c1O
InChIInChI=1S/C19H19ClFN3O4/c1-2-28-16-10-12(9-14(20)18(16)26)11-23-24-17(25)7-8-22-19(27)13-5-3-4-6-15(13)21/h3-6,9-11,26H,2,7-8H2,1H3,(H,22,27)(H,24,25)
InChIKeyGSTOPUXUEGIVIV-UHFFFAOYSA-N
XLogP2.85
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (CID 4044561) is N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Cl)c1O.
What is the InChIKey of N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The InChIKey is GSTOPUXUEGIVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-2-28-16-10-12(9-14(20)18(16)26)11-23-24-17(25)7-8-22-19(27)13-5-3-4-6-15(13)21/h3-6,9-11,26H,2,7-8H2,1H3,(H,22,27)(H,24,25).
What are the key properties of N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide has a molecular weight of 407.83 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is sourced from PubChem (CID 4044561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).