3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid

C24H24ClNO3 — CID 137085696

IUPAC3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1
InChIInChI=1S/C24H24ClNO3/c25-20-3-1-17(23(28)29)9-21(20)26-13-18-8-19(2-4-22(18)27)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,13-16,27H,5-7,10-12H2,(H,28,29)/b26-13+
InChIKeySSBHMVZDZCFJKI-LGJNPRDNSA-N
MW409.91 g/mol
LogP5.96
Rot. Bonds4

About 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid

3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid (PubChem CID 137085696) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid
PubChem CID137085696
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1
InChIInChI=1S/C24H24ClNO3/c25-20-3-1-17(23(28)29)9-21(20)26-13-18-8-19(2-4-22(18)27)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,13-16,27H,5-7,10-12H2,(H,28,29)/b26-13+
InChIKeySSBHMVZDZCFJKI-LGJNPRDNSA-N
XLogP5.96
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid (CID 137085696) is 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1.
What is the InChIKey of 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid?
The InChIKey is SSBHMVZDZCFJKI-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H24ClNO3/c25-20-3-1-17(23(28)29)9-21(20)26-13-18-8-19(2-4-22(18)27)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,13-16,27H,5-7,10-12H2,(H,28,29)/b26-13+.
What are the key properties of 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid?
3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid has a molecular weight of 409.91 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]-4-chlorobenzoic acid is sourced from PubChem (CID 137085696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).