Chemical ID: 7048355

c1cc(cc(c1)[N+](=O)[O-])C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)Cl
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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