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Chemical ID: 4404110
Chemical ID:
4404110
Name [?]:
methyl 4-[1-(3-dimethylaminopropyl)-4-hydroxy-3-(4-isopropoxybenzoyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H32N2O6/c1-17(2)35-21-13-11-19(12-14-21)24(30)22-23(18-7-9-20(10-8-18)27(33)34-5)29(26(32)25(22)31)16-6-15-28(3)4/h7-14,17,23,31H,6,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,33,34,28,30,20,24,21,23,7,9,6,10,31,29,2,19,8,22,5,13,18,11,14,15,25,32,17,12,35,16,26,27,4/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCCOOCCCCNCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s17;s29;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7651 |
Area: | 762.169 |
Solvation: | -6.28918 |
Coulombic: | -75.2594 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.14 |
LogP (Chemaxon): | -0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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