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Chemical ID: 6631347
Chemical ID:
6631347
Name [?]:
[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C29H32N2O6/c1-5-6-15-35-24-12-9-23(10-13-24)29(33)37-26-14-8-22(17-27(26)34-4)18-30-31-28(32)19-36-25-11-7-20(2)21(3)16-25/h7-14,16-18H,5-6,15,19H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,37,36,22,2,3,32,17,8,10,31,7,11,16,4,35,19,23,28,33,34,18,9,6,30,15,20,26,12,24,25,27,13,21,5,29,14/E:(9,10)(12,13)/rA:37nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6862 |
Area: | 816.947 |
Solvation: | -8.73751 |
Coulombic: | -61.0447 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 504.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.96 |
LogP (Chemaxon): | 5.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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