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Chemical ID: 3966637
Chemical ID:
3966637
Name [?]:
isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate
SMILES [?]:
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,8,9,20,24,13,15,21,23,12,16,2,19,14,22,11,17,5,7,25,18,6,4,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:25nCCCOCOCCCOCCCCCCCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;s7;s7;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8143 |
Area: | 582.413 |
Solvation: | -3.746 |
Coulombic: | -39.329 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.831 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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