N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide

C18H16BrCl2N3O4 — CID 135613435

IUPACN-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H16BrCl2N3O4/c1-28-15-8-12(19)6-11(17(15)26)9-23-24-16(25)4-5-22-18(27)10-2-3-13(20)14(21)7-10/h2-3,6-9,26H,4-5H2,1H3,(H,22,27)(H,24,25)/b23-9+
InChIKeyHBTZKMDZSRHNAT-NUGSKGIGSA-N
MW489.15 g/mol
LogP3.74
Rot. Bonds7

About N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide

N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide (PubChem CID 135613435) has the molecular formula C18H16BrCl2N3O4 and a molecular weight of 489.15 g/mol. Its IUPAC name is N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
PubChem CID135613435
Molecular FormulaC18H16BrCl2N3O4
Molecular Weight489.15 g/mol
Exact Mass486.97
IUPAC NameN-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H16BrCl2N3O4/c1-28-15-8-12(19)6-11(17(15)26)9-23-24-16(25)4-5-22-18(27)10-2-3-13(20)14(21)7-10/h2-3,6-9,26H,4-5H2,1H3,(H,22,27)(H,24,25)/b23-9+
InChIKeyHBTZKMDZSRHNAT-NUGSKGIGSA-N
XLogP3.74
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.15
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
CID 3887697
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 135679057
3,4-dichloro-N-[3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 135716445
3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4003646
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
CID 4529232
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4566838
4-bromo-2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136704655
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dichlorobenzamide
CID 5430767
3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4537257

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide (CID 135613435) is N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide is COc1cc(Br)cc(/C=N/NC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The InChIKey is HBTZKMDZSRHNAT-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H16BrCl2N3O4/c1-28-15-8-12(19)6-11(17(15)26)9-23-24-16(25)4-5-22-18(27)10-2-3-13(20)14(21)7-10/h2-3,6-9,26H,4-5H2,1H3,(H,22,27)(H,24,25)/b23-9+.
What are the key properties of N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide has a molecular weight of 489.15 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 135613435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).