1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

C23H23Cl2NO3 — CID 139461870

IUPAC1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(OCc5c(Cl)cccc5Cl)cc4C3)C2)CC1
InChIInChI=1S/C23H23Cl2NO3/c24-19-2-1-3-20(25)18(19)11-29-17-5-4-15-9-22(10-16(15)8-17)12-26(13-22)14-23(6-7-23)21(27)28/h1-5,8H,6-7,9-14H2,(H,27,28)
InChIKeyMIIPYWRKBSXDKU-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.84
Rot. Bonds6

About 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461870) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139461870
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(OCc5c(Cl)cccc5Cl)cc4C3)C2)CC1
InChIInChI=1S/C23H23Cl2NO3/c24-19-2-1-3-20(25)18(19)11-29-17-5-4-15-9-22(10-16(15)8-17)12-26(13-22)14-23(6-7-23)21(27)28/h1-5,8H,6-7,9-14H2,(H,27,28)
InChIKeyMIIPYWRKBSXDKU-UHFFFAOYSA-N
XLogP4.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461870) is 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CC3(Cc4ccc(OCc5c(Cl)cccc5Cl)cc4C3)C2)CC1.
What is the InChIKey of 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MIIPYWRKBSXDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c24-19-2-1-3-20(25)18(19)11-29-17-5-4-15-9-22(10-16(15)8-17)12-26(13-22)14-23(6-7-23)21(27)28/h1-5,8H,6-7,9-14H2,(H,27,28).
What are the key properties of 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 432.35 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).