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Chemical ID: 6621332
Chemical ID:
6621332
Name [?]:
[2-methoxy-4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C29H26N2O5/c1-19-11-14-23(15-12-19)29(33)36-26-16-13-21(17-27(26)34-3)18-30-31-28(32)20(2)35-25-10-6-8-22-7-4-5-9-24(22)25/h4-18,20H,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,25,18,35,34,29,36,30,33,28,3,7,13,4,6,12,15,19,2,24,14,31,5,32,27,11,16,22,8,20,21,23,9,17,26,10/E:(11,12)(14,15)/rA:36cCCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s32;d33;s34;s31d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3293 |
Area: | 741.834 |
Solvation: | -7.21651 |
Coulombic: | -56.1464 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.05 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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