3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid

C20H23N3O7 — CID 172983483

IUPAC3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(C(Nc2ccc(/C=N\NO)cc2)C(=O)O)cc1OC
InChIInChI=1S/C20H23N3O7/c1-29-16-9-13(5-8-18(24)25)15(10-17(16)30-2)19(20(26)27)22-14-6-3-12(4-7-14)11-21-23-28/h3-4,6-7,9-11,19,22-23,28H,5,8H2,1-2H3,(H,24,25)(H,26,27)/b21-11-
InChIKeyDCURZKAUZBRHLU-NHDPSOOVSA-N
MW417.42 g/mol
LogP2.27
Rot. Bonds11

About 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid

3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid (PubChem CID 172983483) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid
PubChem CID172983483
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(C(Nc2ccc(/C=N\NO)cc2)C(=O)O)cc1OC
InChIInChI=1S/C20H23N3O7/c1-29-16-9-13(5-8-18(24)25)15(10-17(16)30-2)19(20(26)27)22-14-6-3-12(4-7-14)11-21-23-28/h3-4,6-7,9-11,19,22-23,28H,5,8H2,1-2H3,(H,24,25)(H,26,27)/b21-11-
InChIKeyDCURZKAUZBRHLU-NHDPSOOVSA-N
XLogP2.27
TPSA149.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxyphenyl)-2-(4-methanehydrazonoylanilino)acetic acid
CID 151596409
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid
CID 54196556
2-[4-[(E)-[[4-[(2E)-2-[[4-(carboxymethyl)-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl]acetic acid
CID 71628364
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
(2R)-2-anilino-N-[(3,4-dimethoxyphenyl)methylideneamino]butanamide
CID 770506
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
N-[(Z)-(4-anilinophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 7602026
8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135757722
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506453
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid (CID 172983483) is 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)c(C(Nc2ccc(/C=N\NO)cc2)C(=O)O)cc1OC.
What is the InChIKey of 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid?
The InChIKey is DCURZKAUZBRHLU-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-29-16-9-13(5-8-18(24)25)15(10-17(16)30-2)19(20(26)27)22-14-6-3-12(4-7-14)11-21-23-28/h3-4,6-7,9-11,19,22-23,28H,5,8H2,1-2H3,(H,24,25)(H,26,27)/b21-11-.
What are the key properties of 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid?
3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid has a molecular weight of 417.42 g/mol, XLogP of 2.27, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 172983483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).