Chemical ID: 6557580

CCN(c1ccc(cc1)NC(=O)COC(=O)c2c3ccccc3cc4c2cccc4)C(C)C
Chemical ID:
6557580
Name [?]:
[4-(ethyl-isopropyl-amino)phenyl]carbamoylmethyl anthracene-9-carboxylate
SMILES [?]:
CCN(c1ccc(cc1)NC(=O)COC(=O)c2c3ccccc3cc4c2cccc4)C(C)C
InChi [?]:
InChI=1/C28H28N2O3/c1-4-30(19(2)3)23-15-13-22(14-16-23)29-26(31)18-33-28(32)27-24-11-7-5-9-20(24)17-21-10-6-8-12-25(21)27/h5-17,19H,4,18H2,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,32,33,2,21,29,20,28,22,30,19,27,6,8,5,9,24,13,31,23,25,7,4,18,26,11,17,15,10,3,12,16,14/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)/rA:33cCCNCCCCCCNCOCOCOCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;d24;d17s25;s26;d27;s28;s25d29;s3;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28N2O3
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.3222
Area:693.217
Solvation:-4.00828
Coulombic:-49.262
Bond Count [?]
All:36
Single:24
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:440.534
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.74
LogP (Chemaxon):6.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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