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

C26H31NO4 — CID 11531879

IUPAC1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIInChI=1S/C26H31NO4/c1-4-18-5-6-21(25(11-18)30-3)16-31-23-9-10-24-17(2)20(8-7-19(24)12-23)13-27-14-22(15-27)26(28)29/h5-6,9-12,22H,4,7-8,13-16H2,1-3H3,(H,28,29)
InChIKeyYIGPRAVAOIAMEC-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.57
Rot. Bonds8

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

1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11531879) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11531879
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIInChI=1S/C26H31NO4/c1-4-18-5-6-21(25(11-18)30-3)16-31-23-9-10-24-17(2)20(8-7-19(24)12-23)13-27-14-22(15-27)26(28)29/h5-6,9-12,22H,4,7-8,13-16H2,1-3H3,(H,28,29)
InChIKeyYIGPRAVAOIAMEC-UHFFFAOYSA-N
XLogP4.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ceralifimod
CID 11502996
1-[[6-[[2-Methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11496105
1-[[6-[(2-Methoxy-4-propylphenyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11619303
1-[[2-Methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830722
1-[[6-[3-(4-Fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400474
1-[[1-Methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400475
1-[[1-Methyl-6-(2-methyl-3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57402279
1-[[6-[(2S)-3-(4-chlorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57391822
1-[[6-[(2R)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57395263
1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57402281
3-[[1-Methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
CID 11280849
1-[[1-Methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11315717

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11531879) is 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1.
What is the InChIKey of 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YIGPRAVAOIAMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-18-5-6-21(25(11-18)30-3)16-31-23-9-10-24-17(2)20(8-7-19(24)12-23)13-27-14-22(15-27)26(28)29/h5-6,9-12,22H,4,7-8,13-16H2,1-3H3,(H,28,29).
What are the key properties of 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(4-ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11531879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).