ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate

C24H27ClFNO3 — CID 69265730

IUPACethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C24H27ClFNO3/c1-2-29-23(28)19(13-17-5-3-4-6-22(17)25)15-27-11-9-24(10-12-27)21-14-20(26)8-7-18(21)16-30-24/h3-8,14,19H,2,9-13,15-16H2,1H3
InChIKeyYWIDLXLQPMIOCZ-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate

ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate (PubChem CID 69265730) has the molecular formula C24H27ClFNO3 and a molecular weight of 431.94 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate
PubChem CID69265730
Molecular FormulaC24H27ClFNO3
Molecular Weight431.94 g/mol
Exact Mass431.17
IUPAC Nameethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C24H27ClFNO3/c1-2-29-23(28)19(13-17-5-3-4-6-22(17)25)15-27-11-9-24(10-12-27)21-14-20(26)8-7-18(21)16-30-24/h3-8,14,19H,2,9-13,15-16H2,1H3
InChIKeyYWIDLXLQPMIOCZ-UHFFFAOYSA-N
XLogP4.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate (CID 69265730) is ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate is CCOC(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCc1ccc(F)cc12.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
The InChIKey is YWIDLXLQPMIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO3/c1-2-29-23(28)19(13-17-5-3-4-6-22(17)25)15-27-11-9-24(10-12-27)21-14-20(26)8-7-18(21)16-30-24/h3-8,14,19H,2,9-13,15-16H2,1H3.
What are the key properties of ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate?
ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate has a molecular weight of 431.94 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate is sourced from PubChem (CID 69265730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).