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Chemical ID: 6840370
Chemical ID:
6840370
Name [?]:
methyl 3-[4-[3-(4-benzyloxy-3-methoxy-phenyl)prop-2-enoyloxy]-3-methoxy-phenyl]-2-cyano-prop-2-enoate
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C=CC(=O)Oc3ccc(cc3OC)C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C29H25NO7/c1-33-26-16-20(9-12-24(26)36-19-21-7-5-4-6-8-21)11-14-28(31)37-25-13-10-22(17-27(25)34-2)15-23(18-30)29(32)35-3/h4-17H,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,37,14,13,15,12,16,6,24,17,7,23,18,30,4,26,32,10,5,11,25,31,8,22,3,27,19,34,33,20,35,2,28,36,9,21/E:(5,6)(7,8)/rA:37nCOCCCCCCOCCCCCCCCCCOOCCCCCCOCCCCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s25;w30;s31;t32;s31;d34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25NO7 |
All Atoms: | 62 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6699 |
Area: | 778.807 |
Solvation: | -8.80027 |
Coulombic: | -65.1953 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 2 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 499.511 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.14 |
LogP (Chemaxon): | 4.87 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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