1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene

C23H29NO — CID 91529448

IUPAC1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene
SMILESCc1cc(CN=O)ccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H29NO/c1-15-11-17(14-24-25)7-8-18(15)19-13-21-20(12-16(19)2)22(3,4)9-10-23(21,5)6/h7-8,11-13H,9-10,14H2,1-6H3
InChIKeyZJLPLSIZYGGDEQ-UHFFFAOYSA-N
MW335.49 g/mol
LogP6.59
Rot. Bonds3

About 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene

1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene (PubChem CID 91529448) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene.

Molecular Properties

Compound Name1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene
PubChem CID91529448
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene
SMILESCc1cc(CN=O)ccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H29NO/c1-15-11-17(14-24-25)7-8-18(15)19-13-21-20(12-16(19)2)22(3,4)9-10-23(21,5)6/h7-8,11-13H,9-10,14H2,1-6H3
InChIKeyZJLPLSIZYGGDEQ-UHFFFAOYSA-N
XLogP6.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene?
The IUPAC name of 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene (CID 91529448) is 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene.
What is the SMILES notation for 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene?
The canonical SMILES for 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene is Cc1cc(CN=O)ccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene?
The InChIKey is ZJLPLSIZYGGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-15-11-17(14-24-25)7-8-18(15)19-13-21-20(12-16(19)2)22(3,4)9-10-23(21,5)6/h7-8,11-13H,9-10,14H2,1-6H3.
What are the key properties of 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene?
1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene has a molecular weight of 335.49 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,6-pentamethyl-7-[2-methyl-4-(nitrosomethyl)phenyl]-2,3-dihydronaphthalene is sourced from PubChem (CID 91529448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).