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

C19H22Cl2O3 — CID 20816327

IUPAC1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2ccc(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C19H22Cl2O3/c1-11-5-13(3-4-16(11)20)19(22-2)18(23-24-19)14-6-12-7-15(18)10-17(21,8-12)9-14/h3-5,12,14-15H,6-10H2,1-2H3
InChIKeyVRWBLLNHPVVEQA-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.97
Rot. Bonds2

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

1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] (PubChem CID 20816327) has the molecular formula C19H22Cl2O3 and a molecular weight of 369.29 g/mol. Its IUPAC name is 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane].

Molecular Properties

Compound Name1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
PubChem CID20816327
Molecular FormulaC19H22Cl2O3
Molecular Weight369.29 g/mol
Exact Mass368.09
IUPAC Name1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2ccc(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C19H22Cl2O3/c1-11-5-13(3-4-16(11)20)19(22-2)18(23-24-19)14-6-12-7-15(18)10-17(21,8-12)9-14/h3-5,12,14-15H,6-10H2,1-2H3
InChIKeyVRWBLLNHPVVEQA-UHFFFAOYSA-N
XLogP4.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.97
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-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The IUPAC name of 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] (CID 20816327) is 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane].
What is the SMILES notation for 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The canonical SMILES for 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] is COC1(c2ccc(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The InChIKey is VRWBLLNHPVVEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2O3/c1-11-5-13(3-4-16(11)20)19(22-2)18(23-24-19)14-6-12-7-15(18)10-17(21,8-12)9-14/h3-5,12,14-15H,6-10H2,1-2H3.
What are the key properties of 1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] has a molecular weight of 369.29 g/mol, XLogP of 4.97, 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-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] is sourced from PubChem (CID 20816327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).