1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C28H35NO4 — CID 11496105

IUPAC1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CC(C)C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIInChI=1S/C28H35NO4/c1-18(2)11-20-5-6-23(27(12-20)32-4)17-33-25-9-10-26-19(3)22(8-7-21(26)13-25)14-29-15-24(16-29)28(30)31/h5-6,9-10,12-13,18,24H,7-8,11,14-17H2,1-4H3,(H,30,31)
InChIKeyGCHWFUJFZLTVDR-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.21
Rot. Bonds9

About 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11496105) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11496105
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CC(C)C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIInChI=1S/C28H35NO4/c1-18(2)11-20-5-6-23(27(12-20)32-4)17-33-25-9-10-26-19(3)22(8-7-21(26)13-25)14-29-15-24(16-29)28(30)31/h5-6,9-10,12-13,18,24H,7-8,11,14-17H2,1-4H3,(H,30,31)
InChIKeyGCHWFUJFZLTVDR-UHFFFAOYSA-N
XLogP5.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11496105) is 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is COc1cc(CC(C)C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C.
What is the InChIKey of 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GCHWFUJFZLTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-18(2)11-20-5-6-23(27(12-20)32-4)17-33-25-9-10-26-19(3)22(8-7-21(26)13-25)14-29-15-24(16-29)28(30)31/h5-6,9-10,12-13,18,24H,7-8,11,14-17H2,1-4H3,(H,30,31).
What are the key properties of 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 449.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).