2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid

C30H31NO4 — CID 155134364

IUPAC2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc(C(O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C30H31NO4/c32-28(22-5-11-25(12-6-22)35-27-4-2-1-3-26(27)29(33)34)31-24-9-7-23(8-10-24)30-16-19-13-20(17-30)15-21(14-19)18-30/h1-12,19-21,28,31-32H,13-18H2,(H,33,34)
InChIKeyTZAJRJSFJCOTKZ-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.75
Rot. Bonds7

About 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid

2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid (PubChem CID 155134364) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid
PubChem CID155134364
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc(C(O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C30H31NO4/c32-28(22-5-11-25(12-6-22)35-27-4-2-1-3-26(27)29(33)34)31-24-9-7-23(8-10-24)30-16-19-13-20(17-30)15-21(14-19)18-30/h1-12,19-21,28,31-32H,13-18H2,(H,33,34)
InChIKeyTZAJRJSFJCOTKZ-UHFFFAOYSA-N
XLogP6.75
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic 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-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
CID 155697042
2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
CID 67520176
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid
CID 87430895
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
CID 67506666
(2R)-2-[4-(1-adamantyl)anilino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7928876
2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
CID 155134122
6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
CID 155133547
N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132947601
(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 99948868
1-(2-phenoxyphenyl)adamantane
CID 54125777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid?
The IUPAC name of 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid (CID 155134364) is 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid?
The canonical SMILES for 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid is O=C(O)c1ccccc1Oc1ccc(C(O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid?
The InChIKey is TZAJRJSFJCOTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c32-28(22-5-11-25(12-6-22)35-27-4-2-1-3-26(27)29(33)34)31-24-9-7-23(8-10-24)30-16-19-13-20(17-30)15-21(14-19)18-30/h1-12,19-21,28,31-32H,13-18H2,(H,33,34).
What are the key properties of 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid?
2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid has a molecular weight of 469.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid is sourced from PubChem (CID 155134364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).