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

C31H39BrN2O4 — CID 59138099

IUPACethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2Br)cc1
InChIInChI=1S/C31H39BrN2O4/c1-5-7-11-27-33-31(18-9-8-10-19-31)28(35)34(27)21-22-12-14-23(15-13-22)25-20-24(16-17-26(25)32)38-30(3,4)29(36)37-6-2/h12-17,20H,5-11,18-19,21H2,1-4H3
InChIKeyOVFTVQPKNNGOSD-UHFFFAOYSA-N
MW583.57 g/mol
LogP7.47
Rot. Bonds10

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

ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (PubChem CID 59138099) has the molecular formula C31H39BrN2O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
PubChem CID59138099
Molecular FormulaC31H39BrN2O4
Molecular Weight583.57 g/mol
Exact Mass582.21
IUPAC Nameethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2Br)cc1
InChIInChI=1S/C31H39BrN2O4/c1-5-7-11-27-33-31(18-9-8-10-19-31)28(35)34(27)21-22-12-14-23(15-13-22)25-20-24(16-17-26(25)32)38-30(3,4)29(36)37-6-2/h12-17,20H,5-11,18-19,21H2,1-4H3
InChIKeyOVFTVQPKNNGOSD-UHFFFAOYSA-N
XLogP7.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-bromo-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138125
ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
CID 59138325
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138144
ethyl 2-[4-bromo-3-[4-[(3-butyl-5,5-dimethyl-6H-1,2,4-oxadiazin-2-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 89111924
ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate
CID 59138311
2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944672
ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate
CID 59138169
tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
CID 59138256
2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
CID 24945355
5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 24945674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (CID 59138099) is ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2Br)cc1.
What is the InChIKey of ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The InChIKey is OVFTVQPKNNGOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN2O4/c1-5-7-11-27-33-31(18-9-8-10-19-31)28(35)34(27)21-22-12-14-23(15-13-22)25-20-24(16-17-26(25)32)38-30(3,4)29(36)37-6-2/h12-17,20H,5-11,18-19,21H2,1-4H3.
What are the key properties of ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate has a molecular weight of 583.57 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).