tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate

C31H33NO3 — CID 129121980

IUPACtert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate
SMILESCc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C31H33NO3/c1-21-10-16-28-24(18-21)13-17-27(22-8-6-5-7-9-22)29(28)23-11-14-25(15-12-23)34-26-19-32(20-26)30(33)35-31(2,3)4/h5-12,14-16,18,26H,13,17,19-20H2,1-4H3
InChIKeyIABJJQRWLPFHLZ-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.90
Rot. Bonds4

About tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate (PubChem CID 129121980) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate
PubChem CID129121980
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Nametert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate
SMILESCc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C31H33NO3/c1-21-10-16-28-24(18-21)13-17-27(22-8-6-5-7-9-22)29(28)23-11-14-25(15-12-23)34-26-19-32(20-26)30(33)35-31(2,3)4/h5-12,14-16,18,26H,13,17,19-20H2,1-4H3
InChIKeyIABJJQRWLPFHLZ-UHFFFAOYSA-N
XLogP6.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate (CID 129121980) is tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate is Cc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate?
The InChIKey is IABJJQRWLPFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-21-10-16-28-24(18-21)13-17-27(22-8-6-5-7-9-22)29(28)23-11-14-25(15-12-23)34-26-19-32(20-26)30(33)35-31(2,3)4/h5-12,14-16,18,26H,13,17,19-20H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(6-methyl-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 129121980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).