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Chemical ID: 7039332
Chemical ID:
7039332
Name [?]:
[4-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]phenyl] cyclohexanecarboxylate
SMILES [?]:
c1cc(ccc1C=CC(=O)c2ccc(cc2)Cl)OC(=O)C3CCCCC3
InChi [?]:
InChI=1/C22H21ClO3/c23-19-11-9-17(10-12-19)21(24)15-8-16-6-13-20(14-7-16)26-22(25)18-4-2-1-3-5-18/h6-15,18H,1-5H2
InChi Info:
AuxInfo=1/0/N:24,23,25,22,26,1,5,7,12,16,13,15,2,4,8,6,11,21,14,3,9,19,17,10,20,18/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCOCCCCCCClOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClO3 |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4391 |
Area: | 613.145 |
Solvation: | -2.88948 |
Coulombic: | -30.3239 |
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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