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

C31H43NO2 — CID 142982003

IUPACethane;3-hydroxy-2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclopent-2-en-1-one
SMILESC=C(c1ccc(C2=C(O)CCC2=O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC.CC
InChIInChI=1S/C27H31NO2.2C2H6/c1-16-13-20-21(27(5,6)12-11-26(20,3)4)14-19(16)17(2)22-8-7-18(15-28-22)25-23(29)9-10-24(25)30;2*1-2/h7-8,13-15,29H,2,9-12H2,1,3-6H3;2*1-2H3
InChIKeyVSEQLRVQQZQODZ-UHFFFAOYSA-N
MW461.69 g/mol
LogP8.48
Rot. Bonds3

About 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

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 (PubChem CID 142982003) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;3-hydroxy-2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclopent-2-en-1-one
PubChem CID142982003
Molecular FormulaC31H43NO2
Molecular Weight461.69 g/mol
Exact Mass461.33
IUPAC Nameethane;3-hydroxy-2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclopent-2-en-1-one
SMILESC=C(c1ccc(C2=C(O)CCC2=O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC.CC
InChIInChI=1S/C27H31NO2.2C2H6/c1-16-13-20-21(27(5,6)12-11-26(20,3)4)14-19(16)17(2)22-8-7-18(15-28-22)25-23(29)9-10-24(25)30;2*1-2/h7-8,13-15,29H,2,9-12H2,1,3-6H3;2*1-2H3
InChIKeyVSEQLRVQQZQODZ-UHFFFAOYSA-N
XLogP8.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione
CID 11452746
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
5,5,8,8-tetramethyl-3-[1-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-ol
CID 69479943
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
[3-oxo-2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]cyclohexen-1-yl] hypoiodite
CID 147344296
methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate
CID 160739744
1-methyl-3-[[6-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)ethenyl]-3-pyridinyl]methyl]imidazolidine-2,4-dione
CID 11177885
2,2-dimethyl-5-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1,3-dioxane-4,6-dione
CID 91334937
bis((4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone);methane
CID 160784226
(Z)-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylidene]hydrazine
CID 59807011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1ccc(C2=C(O)CCC2=O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC.CC.
What is the InChIKey of 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?
The InChIKey is VSEQLRVQQZQODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2.2C2H6/c1-16-13-20-21(27(5,6)12-11-26(20,3)4)14-19(16)17(2)22-8-7-18(15-28-22)25-23(29)9-10-24(25)30;2*1-2/h7-8,13-15,29H,2,9-12H2,1,3-6H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 461.69 g/mol, XLogP of 8.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142982003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).