sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide

C46H53Cl2N2NaO7 — CID 158212328

IUPACsodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
SMILESCCOC(=O)CN1CC2(Cc3ccc(OCc4ccc(CC)cc4Cl)cc3C2)C1.CCc1ccc(COc2ccc3c(c2)CC2(C3)CN(CC(=O)O)C2)c(Cl)c1.[Na+].[OH-]
InChIInChI=1S/C24H28ClNO3.C22H24ClNO3.Na.H2O/c1-3-17-5-6-19(22(25)9-17)14-29-21-8-7-18-11-24(12-20(18)10-21)15-26(16-24)13-23(27)28-4-2;1-2-15-3-4-17(20(23)7-15)12-27-19-6-5-16-9-22(10-18(16)8-19)13-24(14-22)11-21(25)26;;/h5-10H,3-4,11-16H2,1-2H3;3-8H,2,9-14H2,1H3,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyYLFOYUIGQAWPCU-UHFFFAOYSA-M
MW839.83 g/mol
LogP5.24
Rot. Bonds13

About sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide

sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide (PubChem CID 158212328) has the molecular formula C46H53Cl2N2NaO7 and a molecular weight of 839.83 g/mol. Its IUPAC name is sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
PubChem CID158212328
Molecular FormulaC46H53Cl2N2NaO7
Molecular Weight839.83 g/mol
Exact Mass838.31
IUPAC Namesodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
SMILESCCOC(=O)CN1CC2(Cc3ccc(OCc4ccc(CC)cc4Cl)cc3C2)C1.CCc1ccc(COc2ccc3c(c2)CC2(C3)CN(CC(=O)O)C2)c(Cl)c1.[Na+].[OH-]
InChIInChI=1S/C24H28ClNO3.C22H24ClNO3.Na.H2O/c1-3-17-5-6-19(22(25)9-17)14-29-21-8-7-18-11-24(12-20(18)10-21)15-26(16-24)13-23(27)28-4-2;1-2-15-3-4-17(20(23)7-15)12-27-19-6-5-16-9-22(10-18(16)8-19)13-24(14-22)11-21(25)26;;/h5-10H,3-4,11-16H2,1-2H3;3-8H,2,9-14H2,1H3,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyYLFOYUIGQAWPCU-UHFFFAOYSA-M
XLogP5.24
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
The IUPAC name of sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide (CID 158212328) is sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide.
What is the SMILES notation for sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
The canonical SMILES for sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide is CCOC(=O)CN1CC2(Cc3ccc(OCc4ccc(CC)cc4Cl)cc3C2)C1.CCc1ccc(COc2ccc3c(c2)CC2(C3)CN(CC(=O)O)C2)c(Cl)c1.[Na+].[OH-].
What is the InChIKey of sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
The InChIKey is YLFOYUIGQAWPCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28ClNO3.C22H24ClNO3.Na.H2O/c1-3-17-5-6-19(22(25)9-17)14-29-21-8-7-18-11-24(12-20(18)10-21)15-26(16-24)13-23(27)28-4-2;1-2-15-3-4-17(20(23)7-15)12-27-19-6-5-16-9-22(10-18(16)8-19)13-24(14-22)11-21(25)26;;/h5-10H,3-4,11-16H2,1-2H3;3-8H,2,9-14H2,1H3,(H,25,26);;1H2/q;;+1;/p-1.
What are the key properties of sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide?
sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide has a molecular weight of 839.83 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2-chloro-4-ethylphenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide is sourced from PubChem (CID 158212328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).