sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide

C42H47N2NaO7 — CID 162134371

IUPACsodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide
SMILESCCOC(=O)CN1CC2(Cc3ccc(OCc4ccccc4)cc3C2)C1.O=C(O)CN1CC2(Cc3ccc(OCc4ccccc4)cc3C2)C1.[Na+].[OH-]
InChIInChI=1S/C22H25NO3.C20H21NO3.Na.H2O/c1-2-25-21(24)13-23-15-22(16-23)11-18-8-9-20(10-19(18)12-22)26-14-17-6-4-3-5-7-17;22-19(23)11-21-13-20(14-21)9-16-6-7-18(8-17(16)10-20)24-12-15-4-2-1-3-5-15;;/h3-10H,2,11-16H2,1H3;1-8H,9-14H2,(H,22,23);;1H2/q;;+1;/p-1
InChIKeyURTDYISSDXEQLR-UHFFFAOYSA-M
MW714.84 g/mol
LogP2.81
Rot. Bonds11

About sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide

sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide (PubChem CID 162134371) has the molecular formula C42H47N2NaO7 and a molecular weight of 714.84 g/mol. Its IUPAC name is sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide
PubChem CID162134371
Molecular FormulaC42H47N2NaO7
Molecular Weight714.84 g/mol
Exact Mass714.33
IUPAC Namesodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide
SMILESCCOC(=O)CN1CC2(Cc3ccc(OCc4ccccc4)cc3C2)C1.O=C(O)CN1CC2(Cc3ccc(OCc4ccccc4)cc3C2)C1.[Na+].[OH-]
InChIInChI=1S/C22H25NO3.C20H21NO3.Na.H2O/c1-2-25-21(24)13-23-15-22(16-23)11-18-8-9-20(10-19(18)12-22)26-14-17-6-4-3-5-7-17;22-19(23)11-21-13-20(14-21)9-16-6-7-18(8-17(16)10-20)24-12-15-4-2-1-3-5-15;;/h3-10H,2,11-16H2,1H3;1-8H,9-14H2,(H,22,23);;1H2/q;;+1;/p-1
InChIKeyURTDYISSDXEQLR-UHFFFAOYSA-M
XLogP2.81
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.84
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
sodium;2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-(2,3-dihydro-1H-inden-1-yloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;hydroxide
CID 161271650
dicesium;2-(bromomethyl)-1,3-dichlorobenzene;2-[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid;ethyl 2-[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate;ethyl 2-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;hydrogen carbonate
CID 158246902
2-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid
CID 139461774
ethyl 2-[5-[(2-ethyl-6-fluorophenyl)methoxy]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]acetate
CID 139461961
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CID 139461821
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
sodium;methyl 1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate;1-[[5-(2-phenylethoxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid;hydroxide
CID 162060564
ethyl 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate;ethyl 2-[(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate
CID 129285095
ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 58755283
ethyl 3-phenylmethoxy-1a,6-dihydrocyclopropa[a]indene-1-carboxylate
CID 135245038
(2Z)-2-ethoxy-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetic acid
CID 68909509

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide?
The IUPAC name of sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide (CID 162134371) is sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide?
The canonical SMILES for sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide is CCOC(=O)CN1CC2(Cc3ccc(OCc4ccccc4)cc3C2)C1.O=C(O)CN1CC2(Cc3ccc(OCc4ccccc4)cc3C2)C1.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide?
The InChIKey is URTDYISSDXEQLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25NO3.C20H21NO3.Na.H2O/c1-2-25-21(24)13-23-15-22(16-23)11-18-8-9-20(10-19(18)12-22)26-14-17-6-4-3-5-7-17;22-19(23)11-21-13-20(14-21)9-16-6-7-18(8-17(16)10-20)24-12-15-4-2-1-3-5-15;;/h3-10H,2,11-16H2,1H3;1-8H,9-14H2,(H,22,23);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide?
sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide has a molecular weight of 714.84 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetate;2-(5-phenylmethoxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)acetic acid;hydroxide is sourced from PubChem (CID 162134371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).