3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol

C18H21ClO2 — CID 54202012

IUPAC3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol
SMILESCOC(=C1C2CC3CC1CC(Cl)(C3)C2)c1cccc(O)c1
InChIInChI=1S/C18H21ClO2/c1-21-17(12-3-2-4-15(20)7-12)16-13-5-11-6-14(16)10-18(19,8-11)9-13/h2-4,7,11,13-14,20H,5-6,8-10H2,1H3/b17-16-
InChIKeyPPXPOVNVRVOIQZ-MSUUIHNZSA-N
MW304.82 g/mol
LogP4.57
Rot. Bonds2

About 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol

3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol (PubChem CID 54202012) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol.

Molecular Properties

Compound Name3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol
PubChem CID54202012
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol
SMILESCOC(=C1C2CC3CC1CC(Cl)(C3)C2)c1cccc(O)c1
InChIInChI=1S/C18H21ClO2/c1-21-17(12-3-2-4-15(20)7-12)16-13-5-11-6-14(16)10-18(19,8-11)9-13/h2-4,7,11,13-14,20H,5-6,8-10H2,1H3/b17-16-
InChIKeyPPXPOVNVRVOIQZ-MSUUIHNZSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol 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-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol?
The IUPAC name of 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol (CID 54202012) is 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol.
What is the SMILES notation for 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol?
The canonical SMILES for 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol is COC(=C1C2CC3CC1CC(Cl)(C3)C2)c1cccc(O)c1.
What is the InChIKey of 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol?
The InChIKey is PPXPOVNVRVOIQZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-21-17(12-3-2-4-15(20)7-12)16-13-5-11-6-14(16)10-18(19,8-11)9-13/h2-4,7,11,13-14,20H,5-6,8-10H2,1H3/b17-16-.
What are the key properties of 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol?
3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol has a molecular weight of 304.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-adamantylidene)-methoxymethyl]phenol is sourced from PubChem (CID 54202012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).