[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite

C28H31IO3 — CID 147344296

IUPAC[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite
SMILESCc1cc2c(cc1C(=O)c1ccc(C3=C(OI)CCCC3=O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H31IO3/c1-17-15-21-22(28(4,5)14-13-27(21,2)3)16-20(17)26(31)19-11-9-18(10-12-19)25-23(30)7-6-8-24(25)32-29/h9-12,15-16H,6-8,13-14H2,1-5H3
InChIKeyOGDVKLPMDQYKCT-UHFFFAOYSA-N
MW542.46 g/mol
LogP7.41
Rot. Bonds4

About [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite

[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite (PubChem CID 147344296) has the molecular formula C28H31IO3 and a molecular weight of 542.46 g/mol. Its IUPAC name is [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite.

Molecular Properties

Compound Name[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite
PubChem CID147344296
Molecular FormulaC28H31IO3
Molecular Weight542.46 g/mol
Exact Mass542.13
IUPAC Name[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite
SMILESCc1cc2c(cc1C(=O)c1ccc(C3=C(OI)CCCC3=O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H31IO3/c1-17-15-21-22(28(4,5)14-13-27(21,2)3)16-20(17)26(31)19-11-9-18(10-12-19)25-23(30)7-6-8-24(25)32-29/h9-12,15-16H,6-8,13-14H2,1-5H3
InChIKeyOGDVKLPMDQYKCT-UHFFFAOYSA-N
XLogP7.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]oxaziridin-3-yl] cyanate
CID 57197801
cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 10092518
2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione
CID 11464590
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine
CID 59807026
ethane;3-hydroxy-2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclopent-2-en-1-one
CID 142982003
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

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite?
The IUPAC name of [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite (CID 147344296) is [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite.
What is the SMILES notation for [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite?
The canonical SMILES for [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite is Cc1cc2c(cc1C(=O)c1ccc(C3=C(OI)CCCC3=O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite?
The InChIKey is OGDVKLPMDQYKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31IO3/c1-17-15-21-22(28(4,5)14-13-27(21,2)3)16-20(17)26(31)19-11-9-18(10-12-19)25-23(30)7-6-8-24(25)32-29/h9-12,15-16H,6-8,13-14H2,1-5H3.
What are the key properties of [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite?
[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite has a molecular weight of 542.46 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite is sourced from PubChem (CID 147344296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).