3-[2-adamantylidene(methoxy)methyl]-4-bromophenol

C18H21BrO2 — CID 174997731

IUPAC3-[2-adamantylidene(methoxy)methyl]-4-bromophenol
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(O)ccc1Br
InChIInChI=1S/C18H21BrO2/c1-21-18(15-9-14(20)2-3-16(15)19)17-12-5-10-4-11(7-12)8-13(17)6-10/h2-3,9-13,20H,4-8H2,1H3/b18-17-
InChIKeyABPDTJNJTXAOQE-ZCXUNETKSA-N
MW349.27 g/mol
LogP4.97
Rot. Bonds2

About 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol

3-[2-adamantylidene(methoxy)methyl]-4-bromophenol (PubChem CID 174997731) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol.

Molecular Properties

Compound Name3-[2-adamantylidene(methoxy)methyl]-4-bromophenol
PubChem CID174997731
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name3-[2-adamantylidene(methoxy)methyl]-4-bromophenol
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(O)ccc1Br
InChIInChI=1S/C18H21BrO2/c1-21-18(15-9-14(20)2-3-16(15)19)17-12-5-10-4-11(7-12)8-13(17)6-10/h2-3,9-13,20H,4-8H2,1H3/b18-17-
InChIKeyABPDTJNJTXAOQE-ZCXUNETKSA-N
XLogP4.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol?
The IUPAC name of 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol (CID 174997731) is 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol.
What is the SMILES notation for 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol?
The canonical SMILES for 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol is COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)ccc1Br.
What is the InChIKey of 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol?
The InChIKey is ABPDTJNJTXAOQE-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-21-18(15-9-14(20)2-3-16(15)19)17-12-5-10-4-11(7-12)8-13(17)6-10/h2-3,9-13,20H,4-8H2,1H3/b18-17-.
What are the key properties of 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol?
3-[2-adamantylidene(methoxy)methyl]-4-bromophenol has a molecular weight of 349.27 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-adamantylidene(methoxy)methyl]-4-bromophenol is sourced from PubChem (CID 174997731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).