(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide

C20H23N3O6 — CID 9240937

IUPAC(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
SMILESCC(C)c1ccc(O[C@@H](C)C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O6/c1-13(2)15-4-8-18(9-5-15)29-14(3)20(25)22-21-19(24)12-28-17-10-6-16(7-11-17)23(26)27/h4-11,13-14H,12H2,1-3H3,(H,21,24)(H,22,25)/t14-/m0/s1
InChIKeyUYKYHPAJORVNCL-AWEZNQCLSA-N
MW401.42 g/mol
LogP2.71
Rot. Bonds8

About (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide

(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide (PubChem CID 9240937) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
PubChem CID9240937
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
SMILESCC(C)c1ccc(O[C@@H](C)C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O6/c1-13(2)15-4-8-18(9-5-15)29-14(3)20(25)22-21-19(24)12-28-17-10-6-16(7-11-17)23(26)27/h4-11,13-14H,12H2,1-3H3,(H,21,24)(H,22,25)/t14-/m0/s1
InChIKeyUYKYHPAJORVNCL-AWEZNQCLSA-N
XLogP2.71
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
2-phenoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 4940013
(2S)-N'-[2-(4-ethylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9241096
propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4951438
1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871035
N'-(3-ethoxypropanoyl)-2-(4-nitrophenoxy)propanehydrazide
CID 17357947
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951428
N'-[2-(3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 4953842
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 4953866
N'-[2-(2-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 4953840
(2R)-2-(4-ethylphenoxy)-N'-[2-(4-ethylphenoxy)acetyl]propanehydrazide
CID 9238118

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
The IUPAC name of (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide (CID 9240937) is (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide.
What is the SMILES notation for (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
The canonical SMILES for (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide is CC(C)c1ccc(O[C@@H](C)C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
The InChIKey is UYKYHPAJORVNCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13(2)15-4-8-18(9-5-15)29-14(3)20(25)22-21-19(24)12-28-17-10-6-16(7-11-17)23(26)27/h4-11,13-14H,12H2,1-3H3,(H,21,24)(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide has a molecular weight of 401.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide is sourced from PubChem (CID 9240937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).