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

C24H26ClNO4 — CID 139461875

IUPAC1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(OCCOc5ccccc5Cl)cc4C3)C2)CC1
InChIInChI=1S/C24H26ClNO4/c25-20-3-1-2-4-21(20)30-10-9-29-19-6-5-17-12-23(13-18(17)11-19)14-26(15-23)16-24(7-8-24)22(27)28/h1-6,11H,7-10,12-16H2,(H,27,28)
InChIKeyVWZROWLHZSFCOS-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.06
Rot. Bonds8

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

1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461875) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139461875
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(OCCOc5ccccc5Cl)cc4C3)C2)CC1
InChIInChI=1S/C24H26ClNO4/c25-20-3-1-2-4-21(20)30-10-9-29-19-6-5-17-12-23(13-18(17)11-19)14-26(15-23)16-24(7-8-24)22(27)28/h1-6,11H,7-10,12-16H2,(H,27,28)
InChIKeyVWZROWLHZSFCOS-UHFFFAOYSA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 139461821
1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 139461775
methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
CID 139461937
1-[2-(2-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136958
1-(2-phenoxyethyl)cyclopropane-1-carboxylic acid
CID 66025511
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-(4-chlorophenyl)methanone
CID 7919222
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129369041
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
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
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461875) is 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CC3(Cc4ccc(OCCOc5ccccc5Cl)cc4C3)C2)CC1.
What is the InChIKey of 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is VWZROWLHZSFCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c25-20-3-1-2-4-21(20)30-10-9-29-19-6-5-17-12-23(13-18(17)11-19)14-26(15-23)16-24(7-8-24)22(27)28/h1-6,11H,7-10,12-16H2,(H,27,28).
What are the key properties of 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 427.93 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-(2-chlorophenoxy)ethoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).