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Chemical ID: 7039331
Chemical ID:
7039331
Name [?]:
[3-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]phenyl] cyclohexanecarboxylate
SMILES [?]:
c1cc(cc(c1)OC(=O)C2CCCCC2)C=CC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H21ClO3/c23-19-12-10-17(11-13-19)21(24)14-9-16-5-4-8-20(15-16)26-22(25)18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2
InChi Info:
AuxInfo=1/0/N:13,12,14,1,2,11,15,6,16,21,25,22,24,17,4,3,20,10,23,5,18,8,26,19,9,7/E:(2,3)(6,7)(10,11)(12,13)/rA:26nCCCCCCOCOCCCCCCCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s10s14;s3;w16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClO3 |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4691 |
Area: | 615.433 |
Solvation: | -2.91677 |
Coulombic: | -30.3476 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.853 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.17 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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