2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane

C19H23ClO2 — CID 67804410

IUPAC2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane
SMILESCOc1cc(Cl)cc(C=C2C3CC4CC(C3)CC2(OC)C4)c1
InChIInChI=1S/C19H23ClO2/c1-21-17-7-12(6-16(20)9-17)8-18-15-4-13-3-14(5-15)11-19(18,10-13)22-2/h6-9,13-15H,3-5,10-11H2,1-2H3
InChIKeyWOJDIBGQMBEKHT-UHFFFAOYSA-N
MW318.84 g/mol
LogP4.96
Rot. Bonds3

About 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane

2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane (PubChem CID 67804410) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane.

Molecular Properties

Compound Name2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane
PubChem CID67804410
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane
SMILESCOc1cc(Cl)cc(C=C2C3CC4CC(C3)CC2(OC)C4)c1
InChIInChI=1S/C19H23ClO2/c1-21-17-7-12(6-16(20)9-17)8-18-15-4-13-3-14(5-15)11-19(18,10-13)22-2/h6-9,13-15H,3-5,10-11H2,1-2H3
InChIKeyWOJDIBGQMBEKHT-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane?
The IUPAC name of 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane (CID 67804410) is 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane.
What is the SMILES notation for 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane?
The canonical SMILES for 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane is COc1cc(Cl)cc(C=C2C3CC4CC(C3)CC2(OC)C4)c1.
What is the InChIKey of 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane?
The InChIKey is WOJDIBGQMBEKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-21-17-7-12(6-16(20)9-17)8-18-15-4-13-3-14(5-15)11-19(18,10-13)22-2/h6-9,13-15H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane?
2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane has a molecular weight of 318.84 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methoxyphenyl)methylidene]-1-methoxyadamantane is sourced from PubChem (CID 67804410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).