4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide

C22H25N3O5 — CID 17187078

IUPAC4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O5/c1-2-3-4-5-16-30-20-13-9-18(10-14-20)22(27)24-23-21(26)15-8-17-6-11-19(12-7-17)25(28)29/h6-15H,2-5,16H2,1H3,(H,23,26)(H,24,27)/b15-8+
InChIKeyAAFSQZKTWKTFAS-OVCLIPMQSA-N
MW411.46 g/mol
LogP4.03
Rot. Bonds10

About 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide

4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide (PubChem CID 17187078) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
PubChem CID17187078
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O5/c1-2-3-4-5-16-30-20-13-9-18(10-14-20)22(27)24-23-21(26)15-8-17-6-11-19(12-7-17)25(28)29/h6-15H,2-5,16H2,1H3,(H,23,26)(H,24,27)/b15-8+
InChIKeyAAFSQZKTWKTFAS-OVCLIPMQSA-N
XLogP4.03
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314781
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187254
4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 4930678
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17195925
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
1-nitro-4-octadecoxybenzene
CID 4258205
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
The IUPAC name of 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide (CID 17187078) is 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide is CCCCCCOc1ccc(C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
The InChIKey is AAFSQZKTWKTFAS-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-2-3-4-5-16-30-20-13-9-18(10-14-20)22(27)24-23-21(26)15-8-17-6-11-19(12-7-17)25(28)29/h6-15H,2-5,16H2,1H3,(H,23,26)(H,24,27)/b15-8+.
What are the key properties of 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide has a molecular weight of 411.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 17187078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).