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Chemical ID: 7048515
Chemical ID:
7048515
Name [?]:
2-[(4-chlorophenyl)methylene]-6-[2-(4-methoxyphenyl)-2-oxo-ethoxy]-benzofuran-3-one
SMILES [?]:
COc1ccc(cc1)C(=O)COc2ccc3c(c2)OC(=Cc4ccc(cc4)Cl)C3=O
InChi [?]:
InChI=1/C24H17ClO5/c1-28-18-8-4-16(5-9-18)21(26)14-29-19-10-11-20-22(13-19)30-23(24(20)27)12-15-2-6-17(25)7-3-15/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,27,5,7,24,26,4,8,14,15,21,18,11,22,6,25,3,13,16,9,17,20,29,28,10,30,2,12,19/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCOCCCCCCCOCOCCCCCCOCCCCCCCCClCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s16s20;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17ClO5 |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98053 |
Area: | 659.293 |
Solvation: | -6.50179 |
Coulombic: | -41.0785 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.841 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.41 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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