4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]

C25H27NO5 — CID 87693083

IUPAC4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
SMILESCC1(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C25H27NO5/c1-24(25(31-30-24)20-10-17-9-18(12-20)13-21(25)11-17)19-3-2-4-23(14-19)29-15-16-5-7-22(8-6-16)26(27)28/h2-8,14,17-18,20-21H,9-13,15H2,1H3
InChIKeyIMYXTMLSZVGINV-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.55
Rot. Bonds5

About 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]

4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane] (PubChem CID 87693083) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane].

Molecular Properties

Compound Name4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
PubChem CID87693083
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
SMILESCC1(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C25H27NO5/c1-24(25(31-30-24)20-10-17-9-18(12-20)13-21(25)11-17)19-3-2-4-23(14-19)29-15-16-5-7-22(8-6-16)26(27)28/h2-8,14,17-18,20-21H,9-13,15H2,1H3
InChIKeyIMYXTMLSZVGINV-UHFFFAOYSA-N
XLogP5.55
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate
CID 155354474
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126056237

Frequently Asked Questions

What is the IUPAC name of 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]?
The IUPAC name of 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane] (CID 87693083) is 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane].
What is the SMILES notation for 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]?
The canonical SMILES for 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane] is CC1(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]?
The InChIKey is IMYXTMLSZVGINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-24(25(31-30-24)20-10-17-9-18(12-20)13-21(25)11-17)19-3-2-4-23(14-19)29-15-16-5-7-22(8-6-16)26(27)28/h2-8,14,17-18,20-21H,9-13,15H2,1H3.
What are the key properties of 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]?
4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane] has a molecular weight of 421.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane] is sourced from PubChem (CID 87693083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).