2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid

C19H19Cl2NO5 — CID 46189682

IUPAC2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid
SMILESCC(O/N=C/c1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H19Cl2NO5/c1-10(2)14-8-13(4-5-17(14)23)26-18-15(20)6-12(7-16(18)21)9-22-27-11(3)19(24)25/h4-11,23H,1-3H3,(H,24,25)/b22-9+
InChIKeyDGPPTZTZVDGYRW-LSFURLLWSA-N
MW412.27 g/mol
LogP5.44
Rot. Bonds7

About 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid

2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid (PubChem CID 46189682) has the molecular formula C19H19Cl2NO5 and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid
PubChem CID46189682
Molecular FormulaC19H19Cl2NO5
Molecular Weight412.27 g/mol
Exact Mass411.06
IUPAC Name2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid
SMILESCC(O/N=C/c1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H19Cl2NO5/c1-10(2)14-8-13(4-5-17(14)23)26-18-15(20)6-12(7-16(18)21)9-22-27-11(3)19(24)25/h4-11,23H,1-3H3,(H,24,25)/b22-9+
InChIKeyDGPPTZTZVDGYRW-LSFURLLWSA-N
XLogP5.44
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.44
H-Bond Donors ≤ 52
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'}

Analyze 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187546
[2-[[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetyl] 2-[[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 91367386
2-[(E)-[3,5-dibromo-4-[3-(3-chlorobenzoyl)-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187364
2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 87347864
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
CID 143340199
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
CID 46851470
2-[4-(2,4-dichloro-6-hydroxyphenoxy)phenoxy]propanoic acid
CID 71391068
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid
CID 68757069
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid?
The IUPAC name of 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid (CID 46189682) is 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid.
What is the SMILES notation for 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid?
The canonical SMILES for 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid is CC(O/N=C/c1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid?
The InChIKey is DGPPTZTZVDGYRW-LSFURLLWSA-N. The full InChI is InChI=1S/C19H19Cl2NO5/c1-10(2)14-8-13(4-5-17(14)23)26-18-15(20)6-12(7-16(18)21)9-22-27-11(3)19(24)25/h4-11,23H,1-3H3,(H,24,25)/b22-9+.
What are the key properties of 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid?
2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid has a molecular weight of 412.27 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid is sourced from PubChem (CID 46189682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).