3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C18H18ClN3O4 — CID 135822065

IUPAC3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1O
InChIInChI=1S/C18H18ClN3O4/c1-2-26-16-8-12(6-7-15(16)23)10-21-22-17(24)11-20-18(25)13-4-3-5-14(19)9-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)/b21-10+
InChIKeySNTVBVOAVZRGEU-UFFVCSGVSA-N
MW375.81 g/mol
LogP2.32
Rot. Bonds7

About 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 135822065) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID135822065
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1O
InChIInChI=1S/C18H18ClN3O4/c1-2-26-16-8-12(6-7-15(16)23)10-21-22-17(24)11-20-18(25)13-4-3-5-14(19)9-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)/b21-10+
InChIKeySNTVBVOAVZRGEU-UFFVCSGVSA-N
XLogP2.32
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.32
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 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 135822065) is 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1O.
What is the InChIKey of 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is SNTVBVOAVZRGEU-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-2-26-16-8-12(6-7-15(16)23)10-21-22-17(24)11-20-18(25)13-4-3-5-14(19)9-13/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)/b21-10+.
What are the key properties of 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 375.81 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 135822065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).