1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C25H27Cl2NO3 — CID 23121161

IUPAC1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C25H27Cl2NO3/c1-16-19(13-28-14-20(15-28)25(29)30)6-5-18-12-21(7-8-22(16)18)31-10-2-3-17-4-9-23(26)24(27)11-17/h4,7-9,11-12,20H,2-3,5-6,10,13-15H2,1H3,(H,29,30)
InChIKeyGVTPTCFVBXOQIG-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.74
Rot. Bonds8

About 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 23121161) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID23121161
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Name1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C25H27Cl2NO3/c1-16-19(13-28-14-20(15-28)25(29)30)6-5-18-12-21(7-8-22(16)18)31-10-2-3-17-4-9-23(26)24(27)11-17/h4,7-9,11-12,20H,2-3,5-6,10,13-15H2,1H3,(H,29,30)
InChIKeyGVTPTCFVBXOQIG-UHFFFAOYSA-N
XLogP5.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 23121161) is 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(Cl)c(Cl)c3)ccc21.
What is the InChIKey of 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GVTPTCFVBXOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c1-16-19(13-28-14-20(15-28)25(29)30)6-5-18-12-21(7-8-22(16)18)31-10-2-3-17-4-9-23(26)24(27)11-17/h4,7-9,11-12,20H,2-3,5-6,10,13-15H2,1H3,(H,29,30).
What are the key properties of 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 460.40 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 23121161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).