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Chemical ID: 5844503
Chemical ID:
5844503
Name [?]:
[2-ethoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cccc3c2cccc3)C=NNC(=O)Cc4ccccc4
InChi [?]:
InChI=1/C28H24N2O4/c1-2-33-26-17-21(19-29-30-27(31)18-20-9-4-3-5-10-20)15-16-25(26)34-28(32)24-14-8-12-22-11-6-7-13-23(22)24/h3-17,19H,2,18H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,32,31,33,21,20,15,30,34,22,16,19,14,7,8,5,28,23,29,6,17,18,13,9,4,26,11,24,25,27,12,3,10/E:(4,5)(9,10)/rA:34nCCOCCCCCCOCOCCCCCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s6;w23;s24;s25;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8336 |
Area: | 711.321 |
Solvation: | -5.94944 |
Coulombic: | -48.2208 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.64 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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