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Chemical ID: 6961074
Chemical ID:
6961074
Name [?]:
3-chloro-N-[3-(1,3-dioxoisoindolin-2-yl)phenyl]-4-ethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1Cl)C(=O)Nc2cccc(c2)N3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C23H17ClN2O4/c1-2-30-20-11-10-14(12-19(20)24)21(27)25-15-6-5-7-16(13-15)26-22(28)17-8-3-4-9-18(17)23(26)29/h3-13H,2H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,26,16,15,17,24,27,6,5,8,19,7,14,18,23,28,9,4,11,21,29,10,13,20,12,22,30,3/E:(3,4)(8,9)(17,18)(22,23)(28,29)/rA:30nCCOCCCCCCClCONCCCCCCNCOCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClN2O4 |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7263 |
Area: | 639.069 |
Solvation: | -4.25046 |
Coulombic: | -56.4512 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.845 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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