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Chemical ID: 7029607
Chemical ID:
7029607
Name [?]:
5-(2,4-dichlorophenyl)-1-(2-dimethylaminoethyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C23H22Cl2N2O5/c1-26(2)7-8-27-20(15-5-4-14(24)12-16(15)25)19(22(29)23(27)30)21(28)13-3-6-17-18(11-13)32-10-9-31-17/h3-6,11-12,20,29H,7-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,27,26,17,4,5,23,22,20,29,15,28,25,30,18,19,8,7,13,9,10,32,31,2,6,14,12,11,24,21/E:(1,2)/rA:32cCNCCCNCCCCOOCOCCCCCCOCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22Cl2N2O5 |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5019 |
Area: | 676.076 |
Solvation: | -5.39996 |
Coulombic: | -64.7869 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 477.337 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.92 |
LogP (Chemaxon): | -0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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