sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate

C18H18NNaO4 — CID 135624089

IUPACsodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate
SMILESCOc1ccc(/C(=N/CCCC(=O)[O-])c2ccccc2)c(O)c1.[Na+]
InChIInChI=1S/C18H19NO4.Na/c1-23-14-9-10-15(16(20)12-14)18(13-6-3-2-4-7-13)19-11-5-8-17(21)22;/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,21,22);/q;+1/p-1/b19-18+;
InChIKeyYYYSWLAOCFZUNZ-LTRPLHCISA-M
MW335.34 g/mol
LogP-1.23
Rot. Bonds7

About sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate

sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate (PubChem CID 135624089) has the molecular formula C18H18NNaO4 and a molecular weight of 335.34 g/mol. Its IUPAC name is sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate.

Molecular Properties

Compound Namesodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate
PubChem CID135624089
Molecular FormulaC18H18NNaO4
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Namesodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate
SMILESCOc1ccc(/C(=N/CCCC(=O)[O-])c2ccccc2)c(O)c1.[Na+]
InChIInChI=1S/C18H19NO4.Na/c1-23-14-9-10-15(16(20)12-14)18(13-6-3-2-4-7-13)19-11-5-8-17(21)22;/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,21,22);/q;+1/p-1/b19-18+;
InChIKeyYYYSWLAOCFZUNZ-LTRPLHCISA-M
XLogP-1.23
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate?
The IUPAC name of sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate (CID 135624089) is sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate.
What is the SMILES notation for sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate?
The canonical SMILES for sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate is COc1ccc(/C(=N/CCCC(=O)[O-])c2ccccc2)c(O)c1.[Na+].
What is the InChIKey of sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate?
The InChIKey is YYYSWLAOCFZUNZ-LTRPLHCISA-M. The full InChI is InChI=1S/C18H19NO4.Na/c1-23-14-9-10-15(16(20)12-14)18(13-6-3-2-4-7-13)19-11-5-8-17(21)22;/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,21,22);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate?
sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate has a molecular weight of 335.34 g/mol, XLogP of -1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]butanoate is sourced from PubChem (CID 135624089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).