N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide

C19H21BrN2O6 — CID 2501843

IUPACN'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CCOc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C19H21BrN2O6/c1-25-15-9-12(10-16(26-2)18(15)27-3)19(24)22-21-17(23)7-8-28-14-6-4-5-13(20)11-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyMZNDEADMTUBJSE-UHFFFAOYSA-N
MW453.29 g/mol
LogP2.70
Rot. Bonds8

About N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide

N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 2501843) has the molecular formula C19H21BrN2O6 and a molecular weight of 453.29 g/mol. Its IUPAC name is N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID2501843
Molecular FormulaC19H21BrN2O6
Molecular Weight453.29 g/mol
Exact Mass452.06
IUPAC NameN'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CCOc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C19H21BrN2O6/c1-25-15-9-12(10-16(26-2)18(15)27-3)19(24)22-21-17(23)7-8-28-14-6-4-5-13(20)11-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyMZNDEADMTUBJSE-UHFFFAOYSA-N
XLogP2.70
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide (CID 2501843) is N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)CCOc2cccc(Br)c2)cc(OC)c1OC.
What is the InChIKey of N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is MZNDEADMTUBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O6/c1-25-15-9-12(10-16(26-2)18(15)27-3)19(24)22-21-17(23)7-8-28-14-6-4-5-13(20)11-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide?
N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 453.29 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-bromophenoxy)propanoyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 2501843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).