1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C26H30FNO4 — CID 67195498

IUPAC1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(OC(C)C)c(F)c3)ccc21
InChIInChI=1S/C26H30FNO4/c1-16(2)32-25-9-4-18(10-24(25)27)15-31-22-7-8-23-17(3)20(6-5-19(23)11-22)12-28-13-21(14-28)26(29)30/h4,7-11,16,21H,5-6,12-15H2,1-3H3,(H,29,30)
InChIKeyROGNTKHWOFIKKA-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.93
Rot. Bonds8

About 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67195498) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67195498
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(OC(C)C)c(F)c3)ccc21
InChIInChI=1S/C26H30FNO4/c1-16(2)32-25-9-4-18(10-24(25)27)15-31-22-7-8-23-17(3)20(6-5-19(23)11-22)12-28-13-21(14-28)26(29)30/h4,7-11,16,21H,5-6,12-15H2,1-3H3,(H,29,30)
InChIKeyROGNTKHWOFIKKA-UHFFFAOYSA-N
XLogP4.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 67195498) is 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(OC(C)C)c(F)c3)ccc21.
What is the InChIKey of 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ROGNTKHWOFIKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-16(2)32-25-9-4-18(10-24(25)27)15-31-22-7-8-23-17(3)20(6-5-19(23)11-22)12-28-13-21(14-28)26(29)30/h4,7-11,16,21H,5-6,12-15H2,1-3H3,(H,29,30).
What are the key properties of 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 439.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67195498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).