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Chemical ID: 7048355
Chemical ID:
7048355
Name [?]:
6-[(2,4-dichlorophenyl)methoxy]-2-[(3-nitrophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C22H13Cl2NO5/c23-15-5-4-14(19(24)10-15)12-29-17-6-7-18-20(11-17)30-21(22(18)26)9-13-2-1-3-16(8-13)25(27)28/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,25,16,15,4,10,27,18,22,3,23,26,5,17,14,28,19,11,12,30,29,7,13,8,9,21,20/E:(27,28)/CRV:25.5/rA:30nCCCCCCN+OO-CCCOCCCCCCOOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl2NO5 |
All Atoms: | 43 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.28109 |
Area: | 667.353 |
Solvation: | -8.40273 |
Coulombic: | -39.5338 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.27 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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