Chemical ID: 5477610

CCOc1cc(ccc1O)C=C2CC(Cc3c2nc4ccccc4c3C(=O)O)C(C)(C)C
Chemical ID:
5477610
Name [?]:
4-[(3-ethoxy-4-hydroxy-phenyl)methylene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILES [?]:
CCOc1cc(ccc1O)C=C2CC(Cc3c2nc4ccccc4c3C(=O)O)C(C)(C)C
InChi [?]:
InChI=1/C27H29NO4/c1-5-32-23-13-16(10-11-22(23)29)12-17-14-18(27(2,3)4)15-20-24(26(30)31)19-8-6-7-9-21(19)28-25(17)20/h6-13,18,29H,5,14-15H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,30,31,32,2,22,21,23,20,7,8,11,5,13,15,6,12,14,24,16,19,9,4,25,17,26,29,18,10,27,28,3/E:(2,3,4)(30,31)/rA:32cCCOCCCCCCOCCCCCCCNCCCCCCCCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;s13;s14;s15;s12s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s25;d26;s26;s14;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29NO4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:11.7438
Area:653.636
Solvation:-4.5971
Coulombic:-58.9721
Bond Count [?]
All:35
Single:25
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:431.523
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:6.55
LogP (Chemaxon):6.08

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Descriptor Annotations

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