6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid

C21H23Cl2NO3 — CID 3025651

IUPAC6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid
SMILESCc1cc(Cl)cc(/C(=N/C(C)CCCCC(=O)O)c2ccc(Cl)cc2)c1O
InChIInChI=1S/C21H23Cl2NO3/c1-13-11-17(23)12-18(21(13)27)20(15-7-9-16(22)10-8-15)24-14(2)5-3-4-6-19(25)26/h7-12,14,27H,3-6H2,1-2H3,(H,25,26)/b24-20+
InChIKeyPVASXKJZOPIAGK-HIXSDJFHSA-N
MW408.33 g/mol
LogP5.88
Rot. Bonds8

About 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid

6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid (PubChem CID 3025651) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid.

Molecular Properties

Compound Name6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid
PubChem CID3025651
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid
SMILESCc1cc(Cl)cc(/C(=N/C(C)CCCCC(=O)O)c2ccc(Cl)cc2)c1O
InChIInChI=1S/C21H23Cl2NO3/c1-13-11-17(23)12-18(21(13)27)20(15-7-9-16(22)10-8-15)24-14(2)5-3-4-6-19(25)26/h7-12,14,27H,3-6H2,1-2H3,(H,25,26)/b24-20+
InChIKeyPVASXKJZOPIAGK-HIXSDJFHSA-N
XLogP5.88
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid?
The IUPAC name of 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid (CID 3025651) is 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid.
What is the SMILES notation for 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid?
The canonical SMILES for 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid is Cc1cc(Cl)cc(/C(=N/C(C)CCCCC(=O)O)c2ccc(Cl)cc2)c1O.
What is the InChIKey of 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid?
The InChIKey is PVASXKJZOPIAGK-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-13-11-17(23)12-18(21(13)27)20(15-7-9-16(22)10-8-15)24-14(2)5-3-4-6-19(25)26/h7-12,14,27H,3-6H2,1-2H3,(H,25,26)/b24-20+.
What are the key properties of 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid?
6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid has a molecular weight of 408.33 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]heptanoic acid is sourced from PubChem (CID 3025651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).