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Chemical ID: 4954966

CCOC(=O)c1c(c([nH]c1Cc2c(c(c([nH]2)C(=O)OCC)C)C(=O)OCC)C(=O)OCC)C

Chemical ID:

4954966

Name [?]:

diethyl 5-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

SMILES [?]:

CCOC(=O)c1c(c([nH]c1Cc2c(c(c([nH]2)C(=O)OCC)C)C(=O)OCC)C(=O)OCC)C

InChi [?]:

InChI=1/C23H30N2O8/c1-7-30-20(26)16-12(5)18(22(28)32-9-3)24-14(16)11-15-17(21(27)31-8-2)13(6)19(25-15)23(29)33-10-4/h24-25H,7-11H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,27,32,21,33,22,2,26,31,20,11,7,14,10,12,6,13,8,15,4,23,28,17,9,16,5,24,29,18,3,25,30,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/rA:33nCCOCOCCCNCCCCCCNCOOCCCCOOCCCOOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s13;d14;s12s15;s15;d17;s17;s19;s20;s14;s13;d23;s23;s25;s26;s8;d28;s28;s30;s31;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₂O₈
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0742
Area:	649.443
Solvation:	-4.16183
Coulombic:	-101.498

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	462.493
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.98
LogP (Chemaxon):	1.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value