1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium

C27H27N2O4Y- — CID 152842497

IUPAC1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium
SMILESCc1[c-]cc2cc(C)c(C)c(Oc3cc(C)c(C)cc3OCCn3ccc(=O)[nH]c3=O)c2c1.[Y]
InChIInChI=1S/C27H27N2O4.Y/c1-16-6-7-21-13-19(4)20(5)26(22(21)12-16)33-24-15-18(3)17(2)14-23(24)32-11-10-29-9-8-25(30)28-27(29)31;/h7-9,12-15H,10-11H2,1-5H3,(H,28,30,31);/q-1;
InChIKeyLYGWWQMUGNEQGX-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.90
Rot. Bonds6

About 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium

1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium (PubChem CID 152842497) has the molecular formula C27H27N2O4Y- and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium.

Molecular Properties

Compound Name1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium
PubChem CID152842497
Molecular FormulaC27H27N2O4Y-
Molecular Weight532.43 g/mol
Exact Mass532.10
IUPAC Name1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium
SMILESCc1[c-]cc2cc(C)c(C)c(Oc3cc(C)c(C)cc3OCCn3ccc(=O)[nH]c3=O)c2c1.[Y]
InChIInChI=1S/C27H27N2O4.Y/c1-16-6-7-21-13-19(4)20(5)26(22(21)12-16)33-24-15-18(3)17(2)14-23(24)32-11-10-29-9-8-25(30)28-27(29)31;/h7-9,12-15H,10-11H2,1-5H3,(H,28,30,31);/q-1;
InChIKeyLYGWWQMUGNEQGX-UHFFFAOYSA-N
XLogP4.90
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium?
The IUPAC name of 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium (CID 152842497) is 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium.
What is the SMILES notation for 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium?
The canonical SMILES for 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium is Cc1[c-]cc2cc(C)c(C)c(Oc3cc(C)c(C)cc3OCCn3ccc(=O)[nH]c3=O)c2c1.[Y].
What is the InChIKey of 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium?
The InChIKey is LYGWWQMUGNEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O4.Y/c1-16-6-7-21-13-19(4)20(5)26(22(21)12-16)33-24-15-18(3)17(2)14-23(24)32-11-10-29-9-8-25(30)28-27(29)31;/h7-9,12-15H,10-11H2,1-5H3,(H,28,30,31);/q-1;.
What are the key properties of 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium?
1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium has a molecular weight of 532.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,5-dimethyl-2-[(2,3,7-trimethyl-6H-naphthalen-6-id-1-yl)oxy]phenoxy]ethyl]pyrimidine-2,4-dione;yttrium is sourced from PubChem (CID 152842497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).