Chemical ID: 7217763

CCOC(=O)C(=Cc1cc(c(cc1Cl)OC2CCCC2)OC)C#N
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

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Descriptor Annotations

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