1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

C25H27F2NO4 — CID 139461821

IUPAC1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1c(F)cc(COc2ccc3c(c2)CC2(C3)CN(CC3(C(=O)O)CC3)C2)cc1F
InChIInChI=1S/C25H27F2NO4/c1-2-31-22-20(26)7-16(8-21(22)27)12-32-19-4-3-17-10-24(11-18(17)9-19)13-28(14-24)15-25(5-6-25)23(29)30/h3-4,7-9H,2,5-6,10-15H2,1H3,(H,29,30)
InChIKeyUGRYGVXIAUXWIT-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.21
Rot. Bonds8

About 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461821) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139461821
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1c(F)cc(COc2ccc3c(c2)CC2(C3)CN(CC3(C(=O)O)CC3)C2)cc1F
InChIInChI=1S/C25H27F2NO4/c1-2-31-22-20(26)7-16(8-21(22)27)12-32-19-4-3-17-10-24(11-18(17)9-19)13-28(14-24)15-25(5-6-25)23(29)30/h3-4,7-9H,2,5-6,10-15H2,1H3,(H,29,30)
InChIKeyUGRYGVXIAUXWIT-UHFFFAOYSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461821) is 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is CCOc1c(F)cc(COc2ccc3c(c2)CC2(C3)CN(CC3(C(=O)O)CC3)C2)cc1F.
What is the InChIKey of 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UGRYGVXIAUXWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4/c1-2-31-22-20(26)7-16(8-21(22)27)12-32-19-4-3-17-10-24(11-18(17)9-19)13-28(14-24)15-25(5-6-25)23(29)30/h3-4,7-9H,2,5-6,10-15H2,1H3,(H,29,30).
What are the key properties of 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 443.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).