Chemical ID: 6647529

CCCCc1ccc(cc1)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4
Chemical ID:
6647529
Name [?]:
[1-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
CCCCc1ccc(cc1)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4
InChi [?]:
InChI=1/C30H28N2O4/c1-2-3-9-22-14-17-25(18-15-22)35-21-29(33)32-31-20-27-26-13-8-7-10-23(26)16-19-28(27)36-30(34)24-11-5-4-6-12-24/h4-8,10-20H,2-3,9,21H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,3,34,33,35,22,21,4,23,32,36,20,6,10,25,7,9,26,17,12,5,24,31,8,19,18,27,13,29,16,15,14,30,11,28/E:(5,6)(11,12)(14,15)(17,18)/rA:36nCCCCCCCCCCOCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;d18s26;s27;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H28N2O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.8702
Area:753.281
Solvation:-5.96178
Coulombic:-49.4296
Bond Count [?]
All:39
Single:25
Double:14
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:480.554
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:8.48
LogP (Chemaxon):6.9

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Experimental Annotations

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Descriptor Annotations

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