N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide

C27H28BrFN2O5 — CID 163229966

IUPACN'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide
SMILESCOc1ccc(COc2c(F)cc(C(=O)NNc3cccc(Br)c3)cc2C2OCC(C)(C)CO2)cc1
InChIInChI=1S/C27H28BrFN2O5/c1-27(2)15-35-26(36-16-27)22-11-18(25(32)31-30-20-6-4-5-19(28)13-20)12-23(29)24(22)34-14-17-7-9-21(33-3)10-8-17/h4-13,26,30H,14-16H2,1-3H3,(H,31,32)
InChIKeyMFPPCDBCMYZDOH-UHFFFAOYSA-N
MW559.43 g/mol
LogP6.00
Rot. Bonds8

About N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide

N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide (PubChem CID 163229966) has the molecular formula C27H28BrFN2O5 and a molecular weight of 559.43 g/mol. Its IUPAC name is N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide.

Molecular Properties

Compound NameN'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide
PubChem CID163229966
Molecular FormulaC27H28BrFN2O5
Molecular Weight559.43 g/mol
Exact Mass558.12
IUPAC NameN'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide
SMILESCOc1ccc(COc2c(F)cc(C(=O)NNc3cccc(Br)c3)cc2C2OCC(C)(C)CO2)cc1
InChIInChI=1S/C27H28BrFN2O5/c1-27(2)15-35-26(36-16-27)22-11-18(25(32)31-30-20-6-4-5-19(28)13-20)12-23(29)24(22)34-14-17-7-9-21(33-3)10-8-17/h4-13,26,30H,14-16H2,1-3H3,(H,31,32)
InChIKeyMFPPCDBCMYZDOH-UHFFFAOYSA-N
XLogP6.00
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.43
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
The IUPAC name of N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide (CID 163229966) is N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide.
What is the SMILES notation for N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
The canonical SMILES for N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide is COc1ccc(COc2c(F)cc(C(=O)NNc3cccc(Br)c3)cc2C2OCC(C)(C)CO2)cc1.
What is the InChIKey of N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
The InChIKey is MFPPCDBCMYZDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN2O5/c1-27(2)15-35-26(36-16-27)22-11-18(25(32)31-30-20-6-4-5-19(28)13-20)12-23(29)24(22)34-14-17-7-9-21(33-3)10-8-17/h4-13,26,30H,14-16H2,1-3H3,(H,31,32).
What are the key properties of N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide has a molecular weight of 559.43 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromophenyl)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzohydrazide is sourced from PubChem (CID 163229966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).