Chemical ID: 4954793

CCOC(=O)c1c(c([nH]c1C)Cc2c(c(c([nH]2)C(=O)OCC)C)C(=O)OCC)C
Chemical ID:
4954793
Name [?]:
diethyl 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILES [?]:
CCOC(=O)c1c(c([nH]c1C)Cc2c(c(c([nH]2)C(=O)OCC)C)C(=O)OCC)C
InChi [?]:
InChI=1/C21H28N2O6/c1-7-27-19(24)16-11(4)14(22-13(16)6)10-15-17(20(25)28-8-2)12(5)18(23-15)21(26)29-9-3/h22-23H,7-10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,22,29,23,11,2,27,21,12,7,15,10,8,13,6,14,16,4,24,18,9,17,5,25,19,3,26,20/rA:29nCCOCOCCCNCCCCCCCNCOOCCCCOOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;s12;d13;s14;d15;s13s16;s16;d18;s18;s20;s21;s15;s14;d24;s24;s26;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28N2O6
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.5014
Area:650.889
Solvation:-3.77081
Coulombic:-80.5146
Bond Count [?]
All:30
Single:23
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:404.457
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.84
LogP (Chemaxon):1.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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