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Chemical ID: 5844463
Chemical ID:
5844463
Name [?]:
[4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C25H22N2O4/c1-30-22-12-7-19(8-13-22)11-16-25(29)31-23-14-9-21(10-15-23)18-26-27-24(28)17-20-5-3-2-4-6-20/h2-16,18H,17H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,27,31,5,7,16,18,9,4,8,15,19,10,25,20,6,26,17,3,14,23,11,21,22,24,12,2,13/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:31nCOCCCCCCCCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29137 |
Area: | 614.142 |
Solvation: | -6.06219 |
Coulombic: | -46.1438 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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