4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid

C19H22N2O5 — CID 169381839

IUPAC4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)cc(OC)c1C=NNc1ccccc1
InChIInChI=1S/C19H22N2O5/c1-24-17-11-15(26-10-6-9-19(22)23)12-18(25-2)16(17)13-20-21-14-7-4-3-5-8-14/h3-5,7-8,11-13,21H,6,9-10H2,1-2H3,(H,22,23)
InChIKeyPNXRUIKMYNPQQJ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.39
Rot. Bonds10

About 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid

4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid (PubChem CID 169381839) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid
PubChem CID169381839
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)cc(OC)c1C=NNc1ccccc1
InChIInChI=1S/C19H22N2O5/c1-24-17-11-15(26-10-6-9-19(22)23)12-18(25-2)16(17)13-20-21-14-7-4-3-5-8-14/h3-5,7-8,11-13,21H,6,9-10H2,1-2H3,(H,22,23)
InChIKeyPNXRUIKMYNPQQJ-UHFFFAOYSA-N
XLogP3.39
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2,4,6-trimethoxyphenyl)methylideneamino]aniline
CID 169381531
3,5-dimethoxy-2-[(phenylhydrazinylidene)methyl]phenol
CID 4137951
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
N-[(4-butoxy-2,6-dimethylphenyl)methylideneamino]aniline
CID 169381913
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23836163
2-[3-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl]acetic acid
CID 169384024
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]aniline
CID 126015225
2-[2-chloro-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 126270328
N-[[3-(2-methoxyethoxy)phenyl]methylideneamino]aniline
CID 169382542

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid (CID 169381839) is 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid is COc1cc(OCCCC(=O)O)cc(OC)c1C=NNc1ccccc1.
What is the InChIKey of 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid?
The InChIKey is PNXRUIKMYNPQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-24-17-11-15(26-10-6-9-19(22)23)12-18(25-2)16(17)13-20-21-14-7-4-3-5-8-14/h3-5,7-8,11-13,21H,6,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid?
4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid has a molecular weight of 358.39 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 169381839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).