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Chemical ID: 7048626
Chemical ID:
7048626
Name [?]:
2-[(4-chlorophenyl)methylene]-6-[(3-methoxyphenyl)methoxy]benzofuran-3-one
SMILES [?]:
COc1cccc(c1)COc2ccc3c(c2)OC(=Cc4ccc(cc4)Cl)C3=O
InChi [?]:
InChI=1/C23H17ClO4/c1-26-18-4-2-3-16(11-18)14-27-19-9-10-20-21(13-19)28-22(23(20)25)12-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,21,25,22,24,12,13,8,19,16,9,20,7,23,3,11,14,15,18,27,26,28,2,10,17/E:(5,6)(7,8)/rA:28nCOCCCCCCCOCCCCCCOCCCCCCCCClCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s14s18;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClO4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8413 |
Area: | 623.301 |
Solvation: | -4.74123 |
Coulombic: | -34.6826 |
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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