2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid

C25H26BrNO3 — CID 136698096

IUPAC2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2
InChIInChI=1S/C25H26BrNO3/c26-20-3-6-22(28)18(8-20)14-27-21-4-1-19(2-5-21)25-11-16-7-17(12-25)10-24(9-16,15-25)13-23(29)30/h1-6,8,14,16-17,28H,7,9-13,15H2,(H,29,30)/b27-14+/t16-,17-,24?,25?/m0/s1
InChIKeyVPFNYCBSAUJYRW-SVGXVRIQSA-N
MW468.39 g/mol
LogP6.22
Rot. Bonds5

About 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid

2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid (PubChem CID 136698096) has the molecular formula C25H26BrNO3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid
PubChem CID136698096
Molecular FormulaC25H26BrNO3
Molecular Weight468.39 g/mol
Exact Mass467.11
IUPAC Name2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2
InChIInChI=1S/C25H26BrNO3/c26-20-3-6-22(28)18(8-20)14-27-21-4-1-19(2-5-21)25-11-16-7-17(12-25)10-24(9-16,15-25)13-23(29)30/h1-6,8,14,16-17,28H,7,9-13,15H2,(H,29,30)/b27-14+/t16-,17-,24?,25?/m0/s1
InChIKeyVPFNYCBSAUJYRW-SVGXVRIQSA-N
XLogP6.22
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol
CID 136910561
4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol
CID 136897175
4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
CID 5028014
2-(1-adamantyliminomethyl)-4-bromophenol
CID 4047125
4-bromo-2-[(4-fluorophenyl)iminomethyl]phenol
CID 707393
[3-(4-bromophenyl)-1-adamantyl]methanamine chloride
CID 53352627
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol
CID 137148270
2-[(5R,7S)-3-(4-chlorophenyl)-1-adamantyl]-N-hydroxyacetamide
CID 71524756
N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-N-methylacetamide
CID 913370
2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile
CID 2796509
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid (CID 136698096) is 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid is O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2.
What is the InChIKey of 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid?
The InChIKey is VPFNYCBSAUJYRW-SVGXVRIQSA-N. The full InChI is InChI=1S/C25H26BrNO3/c26-20-3-6-22(28)18(8-20)14-27-21-4-1-19(2-5-21)25-11-16-7-17(12-25)10-24(9-16,15-25)13-23(29)30/h1-6,8,14,16-17,28H,7,9-13,15H2,(H,29,30)/b27-14+/t16-,17-,24?,25?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid has a molecular weight of 468.39 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid is sourced from PubChem (CID 136698096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).