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

C19H22Cl2O2 — CID 58711615

IUPAC1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]
SMILESCc1cc(C2(C)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
InChIInChI=1S/C19H22Cl2O2/c1-11-5-13(3-4-16(11)20)17(2)19(23-22-17)14-6-12-7-15(19)10-18(21,8-12)9-14/h3-5,12,14-15H,6-10H2,1-2H3
InChIKeyVFCGDNPNUSZNSZ-UHFFFAOYSA-N
MW353.29 g/mol
LogP5.38
Rot. Bonds1

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

1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane] (PubChem CID 58711615) has the molecular formula C19H22Cl2O2 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane].

Molecular Properties

Compound Name1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]
PubChem CID58711615
Molecular FormulaC19H22Cl2O2
Molecular Weight353.29 g/mol
Exact Mass352.10
IUPAC Name1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]
SMILESCc1cc(C2(C)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
InChIInChI=1S/C19H22Cl2O2/c1-11-5-13(3-4-16(11)20)17(2)19(23-22-17)14-6-12-7-15(19)10-18(21,8-12)9-14/h3-5,12,14-15H,6-10H2,1-2H3
InChIKeyVFCGDNPNUSZNSZ-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]?
The IUPAC name of 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane] (CID 58711615) is 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane].
What is the SMILES notation for 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]?
The canonical SMILES for 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane] is Cc1cc(C2(C)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl.
What is the InChIKey of 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]?
The InChIKey is VFCGDNPNUSZNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2O2/c1-11-5-13(3-4-16(11)20)17(2)19(23-22-17)14-6-12-7-15(19)10-18(21,8-12)9-14/h3-5,12,14-15H,6-10H2,1-2H3.
What are the key properties of 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]?
1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane] has a molecular weight of 353.29 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane] is sourced from PubChem (CID 58711615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).