Chemical ID: 6651963

COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2c3ccccc3cc4c2cccc4
Chemical ID:
6651963
Name [?]:
N-(9-anthrylmethyleneaminocarbamoylmethyl)-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2c3ccccc3cc4c2cccc4
InChi [?]:
InChI=1/C27H25N3O5/c1-33-23-13-19(14-24(34-2)26(23)35-3)27(32)28-16-25(31)30-29-15-22-20-10-6-4-8-17(20)12-18-9-5-7-11-21(18)22/h4-15H,16H2,1-3H3,(H,28,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,12,10,26,34,25,33,27,35,24,32,29,4,6,21,16,28,30,5,23,31,22,3,7,17,8,13,15,20,19,18,14,2,11,9/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(20,21)(23,24)(33,34)/rA:35nCOCCCCCCOCOCCONCCONNCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;s23;d24;s25;d26;d23s27;s28;d29;d22s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25N3O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:9.55546
Area:714.603
Solvation:-8.30961
Coulombic:-63.2507
Bond Count [?]
All:38
Single:25
Double:13
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:471.505
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:5.04
LogP (Chemaxon):3.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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