2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid

C25H25NO5 — CID 57453391

IUPAC2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
SMILESCc1ccc(COc2cccc(/C=N/OCC(=O)O)c2OCc2ccc(C)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-18-6-10-20(11-7-18)15-29-23-5-3-4-22(14-26-31-17-24(27)28)25(23)30-16-21-12-8-19(2)9-13-21/h3-14H,15-17H2,1-2H3,(H,27,28)/b26-14+
InChIKeyVZQUCOXXTZJUCP-VULFUBBASA-N
MW419.48 g/mol
LogP4.90
Rot. Bonds10

About 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid

2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid (PubChem CID 57453391) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
PubChem CID57453391
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
SMILESCc1ccc(COc2cccc(/C=N/OCC(=O)O)c2OCc2ccc(C)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-18-6-10-20(11-7-18)15-29-23-5-3-4-22(14-26-31-17-24(27)28)25(23)30-16-21-12-8-19(2)9-13-21/h3-14H,15-17H2,1-2H3,(H,27,28)/b26-14+
InChIKeyVZQUCOXXTZJUCP-VULFUBBASA-N
XLogP4.90
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453392
2-[[2-[(3-methylphenyl)methoxy]-4-phenylphenyl]methylideneamino]oxyacetic acid
CID 90918606
2-(naphthalen-1-ylmethylideneamino)oxyacetic acid
CID 78953890
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545282
2-hydroxy-3-[(4-methylphenyl)methoxy]benzaldehyde
CID 143713243
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
2-[(2E)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339562
2-[[2-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91032678
2-[(4-methylphenyl)methoxy]benzaldehyde
CID 693304
2-[(2-bromophenyl)methylideneamino]oxyacetic acid
CID 2336636

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid (CID 57453391) is 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid is Cc1ccc(COc2cccc(/C=N/OCC(=O)O)c2OCc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
The InChIKey is VZQUCOXXTZJUCP-VULFUBBASA-N. The full InChI is InChI=1S/C25H25NO5/c1-18-6-10-20(11-7-18)15-29-23-5-3-4-22(14-26-31-17-24(27)28)25(23)30-16-21-12-8-19(2)9-13-21/h3-14H,15-17H2,1-2H3,(H,27,28)/b26-14+.
What are the key properties of 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 419.48 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 57453391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).