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Chemical ID: 6632882
Chemical ID:
6632882
Name [?]:
[4-[(3-hydroxy-2-naphthyl)carbonylaminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc4ccccc4cc3O
InChi [?]:
InChI=1/C29H26N2O5/c1-2-3-16-35-24-14-10-21(11-15-24)29(34)36-25-12-8-20(9-13-25)19-30-31-28(33)26-17-22-6-4-5-7-23(22)18-27(26)32/h4-15,17-19,32H,2-3,16H2,1H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,2,3,30,31,29,32,17,19,8,10,16,20,7,11,4,27,34,21,18,9,28,33,6,15,26,35,24,12,22,23,36,25,13,5,14/E:(8,9)(10,11)(12,13)(14,15)/rA:36nCCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;d27;s28;d29;s30;d31;s28s32;d33;d26s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4965 |
Area: | 758.975 |
Solvation: | -6.47784 |
Coulombic: | -64.027 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.527 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 8.05 |
LogP (Chemaxon): | 6.8 |
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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