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Chemical ID: 4574245
Chemical ID:
4574245
Name [?]:
6-[(4-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)Cl)OC
InChi [?]:
InChI=1/C24H19ClO5/c1-27-18-8-10-21(28-2)16(11-18)12-23-24(26)20-9-7-19(13-22(20)30-23)29-14-15-3-5-17(25)6-4-15/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,23,27,24,26,15,4,14,5,8,9,17,21,22,7,25,3,16,13,6,18,10,11,28,12,2,29,20,19/E:(3,4)(5,6)/rA:30nCOCCCCCCCCCOCCCCCCOOCCCCCCCClOC/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;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0067 |
Area: | 649.052 |
Solvation: | -6.21964 |
Coulombic: | -40.6137 |
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: | 5.71 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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