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Chemical ID: 5496987
Chemical ID:
5496987
Name [?]:
9-(3-chloro-4-ethoxy-5-methoxy-phenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILES [?]:
CCOc1c(cc(cc1Cl)C2C3=C(CC(CC3=O)(C)C)N(C4=C2C(=O)CC(C4)(C)C)C)OC
InChi [?]:
InChI=1/C27H34ClNO4/c1-8-33-25-16(28)9-15(10-21(25)32-7)22-23-17(11-26(2,3)13-19(23)30)29(6)18-12-27(4,5)14-20(31)24(18)22/h9-10,22H,8,11-14H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,19,20,29,30,31,33,2,8,6,14,28,16,26,7,9,13,22,17,24,5,11,12,23,4,15,27,10,21,18,25,32,3/E:(2,3,4,5)(11,12)(13,14)(17,18)(19,20)(23,24)(26,27)(30,31)/rA:33nCCOCCCCCCClCCCCCCCOCCNCCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;d12;s13;s14;s15;s12s16;d17;s15;s15;s13;s21;s11d22;s23;d24;s24;s26;s22s27;s27;s27;s21;s5;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34ClNO4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1453 |
Area: | 631.42 |
Solvation: | -5.64025 |
Coulombic: | -36.1926 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 472.016 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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