1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C28H35NO4 — CID 11619303

IUPAC1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIInChI=1S/C28H35NO4/c1-5-6-20-7-8-22(27(13-20)32-4)17-33-26-12-11-24-18(2)21(9-10-25(24)19(26)3)14-29-15-23(16-29)28(30)31/h7-8,11-13,23H,5-6,9-10,14-17H2,1-4H3,(H,30,31)
InChIKeyNGCLVQMEXRWWQR-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.27
Rot. Bonds9

About 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11619303) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11619303
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIInChI=1S/C28H35NO4/c1-5-6-20-7-8-22(27(13-20)32-4)17-33-26-12-11-24-18(2)21(9-10-25(24)19(26)3)14-29-15-23(16-29)28(30)31/h7-8,11-13,23H,5-6,9-10,14-17H2,1-4H3,(H,30,31)
InChIKeyNGCLVQMEXRWWQR-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
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-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11619303) is 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1.
What is the InChIKey of 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NGCLVQMEXRWWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-5-6-20-7-8-22(27(13-20)32-4)17-33-26-12-11-24-18(2)21(9-10-25(24)19(26)3)14-29-15-23(16-29)28(30)31/h7-8,11-13,23H,5-6,9-10,14-17H2,1-4H3,(H,30,31).
What are the key properties of 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 449.59 g/mol, XLogP of 5.27, 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-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11619303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).