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Chemical ID: 7217763
Chemical ID:
7217763
Name [?]:
ethyl 3-(2-chloro-4-cyclopentoxy-5-methoxy-phenyl)-2-cyano-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=Cc1cc(c(cc1Cl)OC2CCCC2)OC)C#N
InChi [?]:
InChI=1/C18H20ClNO4/c1-3-23-18(21)13(11-20)8-12-9-16(22-2)17(10-15(12)19)24-14-6-4-5-7-14/h8-10,14H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,18,19,17,20,7,9,12,23,8,6,16,13,10,11,4,14,24,5,21,3,15/E:(4,5)(6,7)/rA:24nCCOCOCCCCCCCCClOCCCCCOCCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s11;s15;s16;s17;s18;s16s19;s10;s21;s6;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClNO4 |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.38179 |
Area: | 560.619 |
Solvation: | -4.63369 |
Coulombic: | -38.2176 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.808 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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