diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate

C29H31Br2NO8S — CID 137374154

IUPACdiethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCCOc1ccc([N+](=O)[O-])c(C(C)Oc2ccc(-c3cc(Br)sc3Br)cc2)c1)C(=O)OCC
InChIInChI=1S/C29H31Br2NO8S/c1-5-37-27(33)29(4,28(34)38-6-2)14-7-15-39-21-12-13-24(32(35)36)22(16-21)18(3)40-20-10-8-19(9-11-20)23-17-25(30)41-26(23)31/h8-13,16-18H,5-7,14-15H2,1-4H3
InChIKeyDICOKPFTZHLPJY-UHFFFAOYSA-N
MW713.44 g/mol
LogP8.28
Rot. Bonds14

About diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate

diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate (PubChem CID 137374154) has the molecular formula C29H31Br2NO8S and a molecular weight of 713.44 g/mol. Its IUPAC name is diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate
PubChem CID137374154
Molecular FormulaC29H31Br2NO8S
Molecular Weight713.44 g/mol
Exact Mass711.01
IUPAC Namediethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCCOc1ccc([N+](=O)[O-])c(C(C)Oc2ccc(-c3cc(Br)sc3Br)cc2)c1)C(=O)OCC
InChIInChI=1S/C29H31Br2NO8S/c1-5-37-27(33)29(4,28(34)38-6-2)14-7-15-39-21-12-13-24(32(35)36)22(16-21)18(3)40-20-10-8-19(9-11-20)23-17-25(30)41-26(23)31/h8-13,16-18H,5-7,14-15H2,1-4H3
InChIKeyDICOKPFTZHLPJY-UHFFFAOYSA-N
XLogP8.28
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.44
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
CID 165451566
2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
CID 114252585
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
CID 175236486
5-butoxy-2-nitrobenzamide
CID 70418423
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
CID 134249560
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl 2-amino-4-(3-ethoxyphenoxy)-2-methylbutanoate
CID 62337690

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate (CID 137374154) is diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate is CCOC(=O)C(C)(CCCOc1ccc([N+](=O)[O-])c(C(C)Oc2ccc(-c3cc(Br)sc3Br)cc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate?
The InChIKey is DICOKPFTZHLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Br2NO8S/c1-5-37-27(33)29(4,28(34)38-6-2)14-7-15-39-21-12-13-24(32(35)36)22(16-21)18(3)40-20-10-8-19(9-11-20)23-17-25(30)41-26(23)31/h8-13,16-18H,5-7,14-15H2,1-4H3.
What are the key properties of diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate?
diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate has a molecular weight of 713.44 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[3-[1-[4-(2,5-dibromothiophen-3-yl)phenoxy]ethyl]-4-nitrophenoxy]propyl]-2-methylpropanedioate is sourced from PubChem (CID 137374154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).