2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide

C25H30ClFN2O4 — CID 91157812

IUPAC2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide
SMILESCC(C)Cc1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)C3)cc2Cl)cc1
InChIInChI=1S/C25H30ClFN2O4/c1-15(2)9-16-5-7-18(8-6-16)23(30)28-29-24(31)19-10-21(27)22(11-20(19)26)32-13-17-12-25(3,4)33-14-17/h5-8,10-11,15,17H,9,12-14H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyWZZOKQXNMDDAEW-UHFFFAOYSA-N
MW476.98 g/mol
LogP4.95
Rot. Bonds7

About 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide

2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide (PubChem CID 91157812) has the molecular formula C25H30ClFN2O4 and a molecular weight of 476.98 g/mol. Its IUPAC name is 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide
PubChem CID91157812
Molecular FormulaC25H30ClFN2O4
Molecular Weight476.98 g/mol
Exact Mass476.19
IUPAC Name2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide
SMILESCC(C)Cc1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)C3)cc2Cl)cc1
InChIInChI=1S/C25H30ClFN2O4/c1-15(2)9-16-5-7-18(8-6-16)23(30)28-29-24(31)19-10-21(27)22(11-20(19)26)32-13-17-12-25(3,4)33-14-17/h5-8,10-11,15,17H,9,12-14H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyWZZOKQXNMDDAEW-UHFFFAOYSA-N
XLogP4.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide?
The IUPAC name of 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide (CID 91157812) is 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide.
What is the SMILES notation for 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide?
The canonical SMILES for 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide is CC(C)Cc1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)C3)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide?
The InChIKey is WZZOKQXNMDDAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O4/c1-15(2)9-16-5-7-18(8-6-16)23(30)28-29-24(31)19-10-21(27)22(11-20(19)26)32-13-17-12-25(3,4)33-14-17/h5-8,10-11,15,17H,9,12-14H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide?
2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide has a molecular weight of 476.98 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5,5-dimethyloxolan-3-yl)methoxy]-5-fluoro-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide is sourced from PubChem (CID 91157812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).