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Chemical ID: 6650262
Chemical ID:
6650262
Name [?]:
[4-[[2-(2-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc4ccccc4c3
InChi [?]:
InChI=1/C28H22N2O4/c31-27(20-33-26-16-13-23-8-4-5-9-24(23)18-26)30-29-19-22-10-14-25(15-11-22)34-28(32)17-12-21-6-2-1-3-7-21/h1-19H,20H2,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,30,31,3,5,29,32,14,16,7,27,13,17,26,8,34,18,23,4,15,28,33,12,25,21,9,19,20,22,10,24,11/E:(2,3)(6,7)(10,11)(14,15)/rA:34nCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;s28;d29;s30;d31;d28s32;d25s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6854 |
Area: | 695.859 |
Solvation: | -6.71108 |
Coulombic: | -47.4707 |
Bond Count [?]
All: | 37 |
Single: | 22 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.72 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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