[3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate

C24H26N2O3 — CID 57197801

IUPAC[3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate
SMILESCc1cc2c(cc1C(=O)c1ccc(C3(OC#N)NO3)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H26N2O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)21(27)16-6-8-17(9-7-16)24(26-29-24)28-14-25/h6-9,12-13,26H,10-11H2,1-5H3
InChIKeyUNMWVPSNPHQOCE-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.72
Rot. Bonds4

About [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate

[3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate (PubChem CID 57197801) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate.

Molecular Properties

Compound Name[3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate
PubChem CID57197801
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate
SMILESCc1cc2c(cc1C(=O)c1ccc(C3(OC#N)NO3)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H26N2O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)21(27)16-6-8-17(9-7-16)24(26-29-24)28-14-25/h6-9,12-13,26H,10-11H2,1-5H3
InChIKeyUNMWVPSNPHQOCE-UHFFFAOYSA-N
XLogP4.72
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 10092518
bis((4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone);methane
CID 160784226
O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate
CID 10409258
(4-methyl-3-nitrosophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 89283491
[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite
CID 147344296
4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10177429
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
4-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
CID 127024144

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate?
The IUPAC name of [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate (CID 57197801) is [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate.
What is the SMILES notation for [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate?
The canonical SMILES for [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate is Cc1cc2c(cc1C(=O)c1ccc(C3(OC#N)NO3)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate?
The InChIKey is UNMWVPSNPHQOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)21(27)16-6-8-17(9-7-16)24(26-29-24)28-14-25/h6-9,12-13,26H,10-11H2,1-5H3.
What are the key properties of [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate?
[3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate has a molecular weight of 390.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate is sourced from PubChem (CID 57197801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).