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Chemical ID: 7015755
Chemical ID:
7015755
Name [?]:
5-(3,4-dichlorophenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCN4CCOCC4)O
InChi [?]:
InChI=1/C26H28Cl2N2O5/c1-2-12-35-19-5-3-4-18(15-19)24(31)22-23(17-6-7-20(27)21(28)16-17)30(26(33)25(22)32)9-8-29-10-13-34-14-11-29/h3-7,15-16,23,32H,2,8-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,6,20,21,28,27,30,34,3,31,33,10,24,19,9,5,22,23,13,18,11,14,15,26,25,29,17,12,35,16,32,4/E:(10,11)(13,14)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCClClCCNCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s17;s27;s28;s29;s30;s31;s32;s29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28Cl2N2O5 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.232 |
Area: | 769.975 |
Solvation: | -7.01737 |
Coulombic: | -64.242 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 519.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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