Chemical ID: 7015744

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN4CCOCC4)O
Chemical ID:
7015744
Name [?]:
methyl 4-[3-(3-ethoxybenzoyl)-4-hydroxy-1-(2-morpholinoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN4CCOCC4)O
InChi [?]:
InChI=1/C27H30N2O7/c1-3-36-21-6-4-5-20(17-21)24(30)22-23(18-7-9-19(10-8-18)27(33)34-2)29(26(32)25(22)31)12-11-28-13-15-35-16-14-28/h4-10,17,23,31H,3,11-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,6,7,5,19,23,20,22,29,28,31,35,32,34,9,18,21,8,4,12,17,10,13,14,24,30,16,11,36,15,25,26,33,3/E:(7,8)(9,10)(13,14)(15,16)/rA:36cCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s16;s28;s29;s30;s31;s32;s33;s30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N2O7
All Atoms:66
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.1474
Area:759.456
Solvation:-7.83902
Coulombic:-82.6679
Bond Count [?]
All:39
Single:29
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:494.536
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.93
LogP (Chemaxon):0.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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