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Chemical ID: 6869476
Chemical ID:
6869476
Name [?]:
(2-isopropylphenyl)carbamoylmethyl naphthalene-1-carboxylate
SMILES [?]:
CC(C)c1ccccc1NC(=O)COC(=O)c2cccc3c2cccc3
InChi [?]:
InChI=1/C22H21NO3/c1-15(2)17-10-5-6-13-20(17)23-21(24)14-26-22(25)19-12-7-9-16-8-3-4-11-18(16)19/h3-13,15H,14H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,6,7,19,26,20,5,23,18,8,13,2,21,4,22,17,9,11,15,10,12,16,14/E:(1,2)/rA:26nCCCCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3 |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2677 |
Area: | 576.351 |
Solvation: | -3.14111 |
Coulombic: | -43.9323 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.16 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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