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Chemical ID: 4153708
Chemical ID:
4153708
Name [?]:
propyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
SMILES [?]:
CCCOC(=O)c1cccc(c1)NC(=O)CCCOc2ccc(cc2)C
InChi [?]:
InChI=1/C21H25NO4/c1-3-13-26-21(24)17-6-4-7-18(15-17)22-20(23)8-5-14-25-19-11-9-16(2)10-12-19/h4,6-7,9-12,15H,3,5,8,13-14H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,2,9,17,8,10,16,22,24,21,25,3,18,12,23,7,11,20,14,5,13,15,6,19,4/E:(9,10)(11,12)/rA:26nCCCOCOCCCCCCNCOCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1419 |
Area: | 628.236 |
Solvation: | -4.56402 |
Coulombic: | -47.9916 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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