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Chemical ID: 5295220
Chemical ID:
5295220
Name [?]:
[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccccc3Cl
InChi [?]:
InChI=1/C24H19ClO5/c1-28-22-14-10-18(15-23(22)29-2)24(27)30-19-11-7-17(8-12-19)21(26)13-9-16-5-3-4-6-20(16)25/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,27,25,28,16,18,23,5,15,19,22,4,7,24,17,6,14,29,20,3,8,11,30,21,12,2,9,13/E:(7,8)(11,12)/rA:30nCOCCCCCCOCCOOCCCCCCCOCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1184 |
Area: | 654.539 |
Solvation: | -6.24505 |
Coulombic: | -44.333 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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