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Chemical ID: 4609521
Chemical ID:
4609521
Name [?]:
3-[(4-chloro-2-isopropyl-5-methyl-phenoxy)methyl]-4-methoxy-benzaldehyde
SMILES [?]:
Cc1cc(c(cc1Cl)C(C)C)OCc2cc(ccc2OC)C=O
InChi [?]:
InChI=1/C19H21ClO3/c1-12(2)16-9-17(20)13(3)7-19(16)23-11-15-8-14(10-21)5-6-18(15)22-4/h5-10,12H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:10,11,1,21,17,18,3,15,6,22,13,9,2,16,14,5,7,19,4,8,23,20,12/E:(1,2)/rA:23nCCCCCCCClCCCOCCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s9;s4;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21ClO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2097 |
Area: | 556.287 |
Solvation: | -3.69743 |
Coulombic: | -24.886 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.821 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.3 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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