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Chemical ID: 6627579
Chemical ID:
6627579
Name [?]:
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyleneamino]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
c1cc(ccc1COc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCO4)Cl
InChi [?]:
InChI=1/C22H17ClN2O4/c23-18-6-1-16(2-7-18)13-27-19-8-3-15(4-9-19)12-24-25-22(26)17-5-10-20-21(11-17)29-14-28-20/h1-12H,13-14H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,11,13,21,2,4,10,14,22,25,15,7,27,12,6,20,3,9,23,24,18,29,16,17,19,8,28,26/E:(1,2)(3,4)(6,7)(8,9)/rA:29nCCCCCCCOCCCCCCCNNCOCCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71917 |
Area: | 639.304 |
Solvation: | -6.26342 |
Coulombic: | -44.3411 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.834 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.0 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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