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Chemical ID: 6631178
Chemical ID:
6631178
Name [?]:
[4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C32H30N2O5/c1-3-21-37-28-17-13-27(14-18-28)32(36)39-30-15-9-24(10-16-30)22-33-34-31(35)23(2)38-29-19-11-26(12-20-29)25-7-5-4-6-8-25/h4-20,22-23H,3,21H2,1-2H3,(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,26,2,37,36,38,35,39,16,18,30,32,7,9,15,19,6,10,29,33,3,20,25,17,34,31,8,5,28,14,23,11,21,22,24,12,4,27,13/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39cCCCOCCCCCCCOOCCCCCCCNNCOCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s25;s27;s28;d29;s30;d31;d28s32;s31;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H30N2O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4579 |
Area: | 830.529 |
Solvation: | -7.30536 |
Coulombic: | -56.678 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 522.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 8.34 |
LogP (Chemaxon): | 7.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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