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Chemical ID: 5479816
Chemical ID:
5479816
Name [?]:
phenylcarbamoylmethyl 4-phenoxybenzoate
SMILES [?]:
c1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)Oc3ccccc3
InChi [?]:
InChI=1/C21H17NO4/c23-20(22-17-7-3-1-4-8-17)15-25-21(24)16-11-13-19(14-12-16)26-18-9-5-2-6-10-18/h1-14H,15H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,2,6,23,25,3,5,22,26,15,19,16,18,10,14,4,21,17,8,12,7,9,13,11,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCNCOCOCOCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2947 |
Area: | 579.083 |
Solvation: | -4.18241 |
Coulombic: | -50.3586 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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