Chemical ID: 6627828

CC(C(=O)NN=Cc1cccc(c1)OC(=O)c2ccc(cc2)Cl)Oc3ccc4ccccc4c3
Chemical ID:
6627828
Name [?]:
[3-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1cccc(c1)OC(=O)c2ccc(cc2)Cl)Oc3ccc4ccccc4c3
InChi [?]:
InChI=1/C27H21ClN2O4/c1-18(33-25-14-11-20-6-2-3-7-22(20)16-25)26(31)30-29-17-19-5-4-8-24(15-19)34-27(32)21-9-12-23(28)13-10-21/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,30,31,10,9,29,32,11,18,22,27,19,21,26,13,34,7,2,8,28,17,33,20,12,25,3,15,23,6,5,4,16,24,14/E:(9,10)(12,13)/rA:34cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s2;s24;s25;d26;s27;s28;d29;s30;d31;d28s32;d25s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H21ClN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.5515
Area:736.873
Solvation:-5.87033
Coulombic:-49.1234
Bond Count [?]
All:37
Single:23
Double:14
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:472.919
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:7.59
LogP (Chemaxon):6.3

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Descriptor Annotations

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