1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]

C20H24Cl2O3 — CID 58711618

IUPAC1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C20H24Cl2O3/c1-11-4-14(5-12(2)17(11)21)20(23-3)19(24-25-20)15-6-13-7-16(19)10-18(22,8-13)9-15/h4-5,13,15-16H,6-10H2,1-3H3
InChIKeyNHXSAYSPSJFOKG-UHFFFAOYSA-N
MW383.32 g/mol
LogP5.27
Rot. Bonds2

About 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]

1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] (PubChem CID 58711618) has the molecular formula C20H24Cl2O3 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane].

Molecular Properties

Compound Name1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
PubChem CID58711618
Molecular FormulaC20H24Cl2O3
Molecular Weight383.32 g/mol
Exact Mass382.11
IUPAC Name1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C20H24Cl2O3/c1-11-4-14(5-12(2)17(11)21)20(23-3)19(24-25-20)15-6-13-7-16(19)10-18(22,8-13)9-15/h4-5,13,15-16H,6-10H2,1-3H3
InChIKeyNHXSAYSPSJFOKG-UHFFFAOYSA-N
XLogP5.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The IUPAC name of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] (CID 58711618) is 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane].
What is the SMILES notation for 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The canonical SMILES for 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] is COC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The InChIKey is NHXSAYSPSJFOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O3/c1-11-4-14(5-12(2)17(11)21)20(23-3)19(24-25-20)15-6-13-7-16(19)10-18(22,8-13)9-15/h4-5,13,15-16H,6-10H2,1-3H3.
What are the key properties of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] has a molecular weight of 383.32 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] is sourced from PubChem (CID 58711618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).