N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide

C20H20FN3O5 — CID 7779812

IUPACN'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C20H20FN3O5/c1-13(28-15-10-8-14(21)9-11-15)19(26)23-22-18(25)7-4-12-24-16-5-2-3-6-17(16)29-20(24)27/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyCHSCKLDKQOZODH-ZDUSSCGKSA-N
MW401.39 g/mol
LogP2.13
Rot. Bonds7

About N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide

N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide (PubChem CID 7779812) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
PubChem CID7779812
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C20H20FN3O5/c1-13(28-15-10-8-14(21)9-11-15)19(26)23-22-18(25)7-4-12-24-16-5-2-3-6-17(16)29-20(24)27/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyCHSCKLDKQOZODH-ZDUSSCGKSA-N
XLogP2.13
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.13
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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Related Compounds

N'-(2-naphthalen-2-yloxypropanoyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 43003636
2-naphthalen-2-yloxy-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]propanehydrazide
CID 55379563
N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275
N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24514497
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55419863
N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 40611154
N'-[2-(4-fluorophenoxy)propanoyl]-4-(2-phenylethoxy)butanehydrazide
CID 55821299
1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
CID 9468603
propan-2-yl 3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]propanoate
CID 18204942
2-(4-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195832
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42888994
ethyl 4-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutanoate
CID 9091729

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
The IUPAC name of N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide (CID 7779812) is N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide.
What is the SMILES notation for N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
The canonical SMILES for N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide is C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
The InChIKey is CHSCKLDKQOZODH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-13(28-15-10-8-14(21)9-11-15)19(26)23-22-18(25)7-4-12-24-16-5-2-3-6-17(16)29-20(24)27/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1.
What are the key properties of N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide?
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide has a molecular weight of 401.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide is sourced from PubChem (CID 7779812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).