Chemical ID: 6647032

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3cccc4c3cccc4
Chemical ID:
6647032
Name [?]:
[4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 2-fluorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C27H21FN2O4/c1-18(33-25-12-6-8-20-7-2-3-9-22(20)25)26(31)30-29-17-19-13-15-21(16-14-19)34-27(32)23-10-4-5-11-24(23)28/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,33,32,19,20,27,34,28,31,18,21,26,9,13,10,12,7,2,8,29,11,30,17,22,25,3,15,23,6,5,4,16,24,14/E:(13,14)(15,16)/rA:34cCCCONNCCCCCCCOCOCCCCCCFOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H21FN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:10.1833
Area:699.856
Solvation:-7.3131
Coulombic:-51.2688
Bond Count [?]
All:37
Single:23
Double:14
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:456.465
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:7.13
LogP (Chemaxon):5.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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