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Chemical ID: 5399660
Chemical ID:
5399660
Name [?]:
4-chloro-N-[(4-chlorobenzoyl)amino-(3-methoxyphenyl)-methyl]-benzamide
SMILES [?]:
COc1cccc(c1)C(NC(=O)c2ccc(cc2)Cl)NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H18Cl2N2O3/c1-29-19-4-2-3-16(13-19)20(25-21(27)14-5-9-17(23)10-6-14)26-22(28)15-7-11-18(24)12-8-15/h2-13,20H,1H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,14,18,24,28,15,17,25,27,8,13,23,7,16,26,3,9,11,21,19,29,10,20,12,22,2/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/rA:29nCOCCCCCCCNCOCCCCCCClNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s9;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18Cl2N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0384 |
Area: | 667.336 |
Solvation: | -4.64497 |
Coulombic: | -53.6786 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.295 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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