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

C18H17BrFN3O4 — CID 3310576

IUPACN-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
SMILESCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Br)c1O
InChIInChI=1S/C18H17BrFN3O4/c1-27-15-9-11(8-13(19)17(15)25)10-22-23-16(24)6-7-21-18(26)12-4-2-3-5-14(12)20/h2-5,8-10,25H,6-7H2,1H3,(H,21,26)(H,23,24)
InChIKeyLHMWLWLNYMVSOP-UHFFFAOYSA-N
MW438.25 g/mol
LogP2.57
Rot. Bonds7

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

N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (PubChem CID 3310576) has the molecular formula C18H17BrFN3O4 and a molecular weight of 438.25 g/mol. Its IUPAC name is N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
PubChem CID3310576
Molecular FormulaC18H17BrFN3O4
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC NameN-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
SMILESCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Br)c1O
InChIInChI=1S/C18H17BrFN3O4/c1-27-15-9-11(8-13(19)17(15)25)10-22-23-16(24)6-7-21-18(26)12-4-2-3-5-14(12)20/h2-5,8-10,25H,6-7H2,1H3,(H,21,26)(H,23,24)
InChIKeyLHMWLWLNYMVSOP-UHFFFAOYSA-N
XLogP2.57
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 52.57
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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Related Compounds

N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3512736
2-fluoro-N-[3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3450475
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4239499
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
2-fluoro-N-[3-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3553287
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3487101
N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 136909142
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (CID 3310576) is N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is COc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Br)c1O.
What is the InChIKey of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The InChIKey is LHMWLWLNYMVSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O4/c1-27-15-9-11(8-13(19)17(15)25)10-22-23-16(24)6-7-21-18(26)12-4-2-3-5-14(12)20/h2-5,8-10,25H,6-7H2,1H3,(H,21,26)(H,23,24).
What are the key properties of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide has a molecular weight of 438.25 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is sourced from PubChem (CID 3310576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).