2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid

C18H19N3O4 — CID 4613458

IUPAC2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid
SMILESCCCCOc1ccc(C(=NNC(=O)c2ccncc2)C(=O)O)cc1
InChIInChI=1S/C18H19N3O4/c1-2-3-12-25-15-6-4-13(5-7-15)16(18(23)24)20-21-17(22)14-8-10-19-11-9-14/h4-11H,2-3,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyJICJURLQNLQLOV-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.48
Rot. Bonds8

About 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid

2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid (PubChem CID 4613458) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid
PubChem CID4613458
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid
SMILESCCCCOc1ccc(C(=NNC(=O)c2ccncc2)C(=O)O)cc1
InChIInChI=1S/C18H19N3O4/c1-2-3-12-25-15-6-4-13(5-7-15)16(18(23)24)20-21-17(22)14-8-10-19-11-9-14/h4-11H,2-3,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyJICJURLQNLQLOV-UHFFFAOYSA-N
XLogP2.48
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-propan-2-yloxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid
CID 4129362
4-butoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 27232734
N-[(E)-[(2E)-1,2-diphenyl-2-(pyridine-4-carbonylhydrazinylidene)ethylidene]amino]pyridine-4-carboxamide
CID 46202828
4-hexoxy-N-(1-phenylpentylideneamino)benzamide
CID 4930589
N-(1-phenylhexylideneamino)pyridine-4-carboxamide
CID 2838403
(2Z)-2-methoxyimino-2-(4-octoxyphenyl)acetic acid
CID 19969078
N'-(4-ethoxybenzoyl)pyridine-4-carbohydrazide
CID 959949
N-[bis(4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 24839653
4-butoxy-N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773287
4-propoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6459003
4-ethoxy-N-(1-phenylpentylideneamino)benzamide
CID 5197608
4-(2-methoxyethoxy)-N-(propan-2-ylideneamino)benzamide
CID 59642161

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid?
The IUPAC name of 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid (CID 4613458) is 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid is CCCCOc1ccc(C(=NNC(=O)c2ccncc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid?
The InChIKey is JICJURLQNLQLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-3-12-25-15-6-4-13(5-7-15)16(18(23)24)20-21-17(22)14-8-10-19-11-9-14/h4-11H,2-3,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid?
2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid has a molecular weight of 341.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-2-(pyridine-4-carbonylhydrazinylidene)acetic acid is sourced from PubChem (CID 4613458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).