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Chemical ID: 6647529
Chemical ID:
6647529
Name [?]:
[1-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
CCCCc1ccc(cc1)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4
InChi [?]:
InChI=1/C30H28N2O4/c1-2-3-9-22-14-17-25(18-15-22)35-21-29(33)32-31-20-27-26-13-8-7-10-23(26)16-19-28(27)36-30(34)24-11-5-4-6-12-24/h4-8,10-20H,2-3,9,21H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,3,34,33,35,22,21,4,23,32,36,20,6,10,25,7,9,26,17,12,5,24,31,8,19,18,27,13,29,16,15,14,30,11,28/E:(5,6)(11,12)(14,15)(17,18)/rA:36nCCCCCCCCCCOCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;d18s26;s27;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8702 |
Area: | 753.281 |
Solvation: | -5.96178 |
Coulombic: | -49.4296 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.48 |
LogP (Chemaxon): | 6.9 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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