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

C29H35FN2O4 — CID 59138190

IUPACethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OCC(=O)OCC)ccc2F)cc1
InChIInChI=1S/C29H35FN2O4/c1-3-5-9-26-31-29(16-7-6-8-17-29)28(34)32(26)19-21-10-12-22(13-11-21)24-18-23(14-15-25(24)30)36-20-27(33)35-4-2/h10-15,18H,3-9,16-17,19-20H2,1-2H3
InChIKeyYFFGRSXRTMFVRX-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.07
Rot. Bonds10

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

ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate (PubChem CID 59138190) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 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]acetate.

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]acetate
PubChem CID59138190
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OCC(=O)OCC)ccc2F)cc1
InChIInChI=1S/C29H35FN2O4/c1-3-5-9-26-31-29(16-7-6-8-17-29)28(34)32(26)19-21-10-12-22(13-11-21)24-18-23(14-15-25(24)30)36-20-27(33)35-4-2/h10-15,18H,3-9,16-17,19-20H2,1-2H3
InChIKeyYFFGRSXRTMFVRX-UHFFFAOYSA-N
XLogP6.07
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.07
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]acetate?
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]acetate (CID 59138190) is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate.
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]acetate?
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]acetate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OCC(=O)OCC)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]acetate?
The InChIKey is YFFGRSXRTMFVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-3-5-9-26-31-29(16-7-6-8-17-29)28(34)32(26)19-21-10-12-22(13-11-21)24-18-23(14-15-25(24)30)36-20-27(33)35-4-2/h10-15,18H,3-9,16-17,19-20H2,1-2H3.
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]acetate?
ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate has a molecular weight of 494.61 g/mol, XLogP of 6.07, 10 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]acetate is sourced from PubChem (CID 59138190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).