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Chemical ID: 4571841
Chemical ID:
4571841
Name [?]:
6-[(2-chlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4Cl
InChi [?]:
InChI=1/C24H19ClO5/c1-27-20-10-7-15(11-22(20)28-2)12-23-24(26)18-9-8-17(13-21(18)30-23)29-14-16-5-3-4-6-19(16)25/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,27,25,28,5,17,16,4,7,11,19,23,6,24,18,15,29,3,20,8,12,13,30,14,2,9,22,21/rA:30nCOCCCCCCOCCCCOCCCCCCOOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59706 |
Area: | 641.254 |
Solvation: | -6.43429 |
Coulombic: | -41.1925 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 422.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.44 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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