Chemical ID: 6840370

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Oc3ccc(cc3OC)C=C(C#N)C(=O)OC
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

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Descriptor Annotations

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