2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane

C19H23ClO2 — CID 22948017

IUPAC2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(Cl)cc(OC)c1
InChIInChI=1S/C19H23ClO2/c1-21-17-9-15(8-16(20)10-17)19(22-2)18-13-4-11-3-12(6-13)7-14(18)5-11/h8-14H,3-7H2,1-2H3/b19-18-
InChIKeyYUVZZBHNYHYLLR-HNENSFHCSA-N
MW318.84 g/mol
LogP5.16
Rot. Bonds3

About 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane

2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane (PubChem CID 22948017) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane.

Molecular Properties

Compound Name2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane
PubChem CID22948017
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(Cl)cc(OC)c1
InChIInChI=1S/C19H23ClO2/c1-21-17-9-15(8-16(20)10-17)19(22-2)18-13-4-11-3-12(6-13)7-14(18)5-11/h8-14H,3-7H2,1-2H3/b19-18-
InChIKeyYUVZZBHNYHYLLR-HNENSFHCSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.84
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane?
The IUPAC name of 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane (CID 22948017) is 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane.
What is the SMILES notation for 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane?
The canonical SMILES for 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane is COC(=C1C2CC3CC(C2)CC1C3)c1cc(Cl)cc(OC)c1.
What is the InChIKey of 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane?
The InChIKey is YUVZZBHNYHYLLR-HNENSFHCSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-21-17-9-15(8-16(20)10-17)19(22-2)18-13-4-11-3-12(6-13)7-14(18)5-11/h8-14H,3-7H2,1-2H3/b19-18-.
What are the key properties of 2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane?
2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane has a molecular weight of 318.84 g/mol, XLogP of 5.16, 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)-methoxymethylidene]adamantane is sourced from PubChem (CID 22948017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).