ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate

C32H41FN2O4 — CID 59138133

IUPACethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)OCC)C(C)C)ccc2F)cc1
InChIInChI=1S/C32H41FN2O4/c1-5-7-11-28-34-32(18-9-8-10-19-32)31(37)35(28)21-23-12-14-24(15-13-23)26-20-25(16-17-27(26)33)39-29(22(3)4)30(36)38-6-2/h12-17,20,22,29H,5-11,18-19,21H2,1-4H3
InChIKeyYOQRKLJLEVGENF-UHFFFAOYSA-N
MW536.69 g/mol
LogP7.09
Rot. Bonds11

About ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate

ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate (PubChem CID 59138133) has the molecular formula C32H41FN2O4 and a molecular weight of 536.69 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
PubChem CID59138133
Molecular FormulaC32H41FN2O4
Molecular Weight536.69 g/mol
Exact Mass536.31
IUPAC Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)OCC)C(C)C)ccc2F)cc1
InChIInChI=1S/C32H41FN2O4/c1-5-7-11-28-34-32(18-9-8-10-19-32)31(37)35(28)21-23-12-14-24(15-13-23)26-20-25(16-17-27(26)33)39-29(22(3)4)30(36)38-6-2/h12-17,20,22,29H,5-11,18-19,21H2,1-4H3
InChIKeyYOQRKLJLEVGENF-UHFFFAOYSA-N
XLogP7.09
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate (CID 59138133) is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)OCC)C(C)C)ccc2F)cc1.
What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
The InChIKey is YOQRKLJLEVGENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O4/c1-5-7-11-28-34-32(18-9-8-10-19-32)31(37)35(28)21-23-12-14-24(15-13-23)26-20-25(16-17-27(26)33)39-29(22(3)4)30(36)38-6-2/h12-17,20,22,29H,5-11,18-19,21H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate has a molecular weight of 536.69 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate is sourced from PubChem (CID 59138133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).