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Chemical ID: 6629014
Chemical ID:
6629014
Name [?]:
[4-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3cc(ccc3C(C)C)C
InChi [?]:
InChI=1/C30H34N2O6/c1-6-15-36-24-11-9-23(10-12-24)30(34)38-26-14-8-22(17-28(26)35-5)18-31-32-29(33)19-37-27-16-21(4)7-13-25(27)20(2)3/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,36,37,38,21,2,32,16,7,9,6,10,33,15,3,30,18,22,27,35,31,17,8,5,34,14,29,19,25,11,23,24,26,12,20,4,28,13/E:(2,3)(9,10)(11,12)/rA:38nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s34;s35;s35;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2527 |
Area: | 834.123 |
Solvation: | -8.60039 |
Coulombic: | -61.6217 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 518.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.15 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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