Chemical ID: 5497001

CCCN1C2=C(C(C3=C1CC(CC3=O)(C)C)c4cc(c(c(c4)Cl)OCC#C)OC)C(=O)CC(C2)(C)C
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

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Descriptor Annotations

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