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Chemical ID: 4148503
Chemical ID:
4148503
Name [?]:
3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-N-(2,5-dimethoxyphenyl)-prop-2-enamide
SMILES [?]:
COc1ccc(c(c1)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl)OC
InChi [?]:
InChI=1/C25H24ClNO5/c1-29-20-10-12-22(30-2)21(15-20)27-25(28)13-7-17-6-11-23(24(14-17)31-3)32-16-18-4-8-19(26)9-5-18/h4-15H,16H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,32,21,25,29,15,13,26,28,4,16,5,12,19,8,23,14,24,27,3,7,6,17,18,10,30,9,11,2,31,20,22/E:(4,5)(8,9)/rA:32nCOCCCCCCNCOCCCCCCCCOCOCCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s23;s24;d25;s26;d27;d24s28;s27;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24ClNO5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31887 |
Area: | 702.91 |
Solvation: | -8.25387 |
Coulombic: | -51.4633 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 453.914 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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