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Chemical ID: 7018764
Chemical ID:
7018764
Name [?]:
1-(3-dimethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-iodophenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)I)CCCN(C)C)O)C
InChi [?]:
InChI=1/C24H27IN2O3/c1-15-6-7-16(2)19(14-15)22(28)20-21(17-8-10-18(25)11-9-17)27(24(30)23(20)29)13-5-12-26(3)4/h6-11,14,21,29H,5,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,27,28,24,3,4,17,21,18,20,25,23,7,2,5,16,19,6,10,15,8,11,12,22,26,14,9,29,13/E:(3,4)(8,9)(10,11)/rA:30cCCCCCCCCOCCCONCCCCCCCICCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s26;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27IN2O3 |
All Atoms: | 57 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0597 |
Area: | 647.817 |
Solvation: | -4.13574 |
Coulombic: | -49.0563 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 518.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.35 |
LogP (Chemaxon): | 1.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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