4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid

C17H22N2O5 — CID 4930678

IUPAC4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c1-2-3-4-5-12-24-14-8-6-13(7-9-14)17(23)19-18-15(20)10-11-16(21)22/h6-11H,2-5,12H2,1H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeySDRPDUBTTHZYSC-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.05
Rot. Bonds9

About 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid

4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 4930678) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID4930678
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c1-2-3-4-5-12-24-14-8-6-13(7-9-14)17(23)19-18-15(20)10-11-16(21)22/h6-11H,2-5,12H2,1H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeySDRPDUBTTHZYSC-UHFFFAOYSA-N
XLogP2.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
N'-heptanoyl-4-hexoxybenzohydrazide
CID 54789289
N'-[4-(2-ethoxyethoxy)benzoyl]-4-hexoxybenzohydrazide
CID 17112816
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763
(E)-4-oxo-4-[2-(4-phenylmethoxybenzoyl)hydrazinyl]but-2-enoic acid
CID 6234104
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
N'-(4-heptoxybenzoyl)-3-methylbenzohydrazide
CID 4950738
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid (CID 4930678) is 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid is CCCCCCOc1ccc(C(=O)NNC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is SDRPDUBTTHZYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-3-4-5-12-24-14-8-6-13(7-9-14)17(23)19-18-15(20)10-11-16(21)22/h6-11H,2-5,12H2,1H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 4930678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).