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Chemical ID: 7048330
Chemical ID:
7048330
Name [?]:
6-[(4-chlorophenyl)methoxy]-2-[(3-methoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1cccc(c1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H17ClO4/c1-26-18-4-2-3-16(11-18)12-22-23(25)20-10-9-19(13-21(20)28-22)27-14-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,23,27,24,26,15,14,8,9,17,21,22,7,25,3,16,13,18,10,11,28,12,2,20,19/E:(5,6)(7,8)/rA:28nCOCCCCCCCCCOCCCCCCOOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClO4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7013 |
Area: | 624.264 |
Solvation: | -4.90532 |
Coulombic: | -34.555 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.831 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.79 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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