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Chemical ID: 5497001
Chemical ID:
5497001
Name [?]:
9-(3-chloro-5-methoxy-4-prop-2-ynoxy-phenyl)-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILES [?]:
CCCN1C2=C(C(C3=C1CC(CC3=O)(C)C)c4cc(c(c(c4)Cl)OCC#C)OC)C(=O)CC(C2)(C)C
InChi [?]:
InChI=1/C30H36ClNO4/c1-8-10-32-20-14-29(3,4)16-22(33)26(20)25(27-21(32)15-30(5,6)17-23(27)34)18-12-19(31)28(36-11-9-2)24(13-18)35-7/h2,12-13,25H,8,10-11,14-17H2,1,3-7H3
InChi Info:
AuxInfo=1/0/N:1,27,15,16,35,36,29,2,26,3,25,22,18,10,34,12,32,17,21,9,5,13,30,19,7,8,6,20,11,33,23,4,14,31,28,24/E:(3,4,5,6)(14,15)(16,17)(20,21)(22,23)(26,27)(29,30)(33,34)/rA:36nCCCNCCCCCCCCCOCCCCCCCCClOCCCOCCOCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s4d8;s9;s10;s11;s8s12;d13;s11;s11;s7;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;t26;s19;s28;s6;d30;s30;s32;s5s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36ClNO4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9656 |
Area: | 718.66 |
Solvation: | -6.00093 |
Coulombic: | -39.1456 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 510.064 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.67 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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