Chemical ID: 6647542

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)C
Chemical ID:
6647542
Name [?]:
[2-methoxy-4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H28N2O5/c1-4-5-16-33-23-13-11-22(12-14-23)27(31)34-24-15-8-20(17-25(24)32-3)18-28-29-26(30)21-9-6-19(2)7-10-21/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,34,22,2,3,30,32,17,29,33,8,10,7,11,16,4,19,23,31,18,28,9,6,15,20,26,12,24,25,27,13,21,5,14/E:(6,7)(9,10)(11,12)(13,14)/rA:34nCCCCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H28N2O5
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.3514
Area:743.111
Solvation:-6.22633
Coulombic:-56.0851
Bond Count [?]
All:36
Single:24
Double:12
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:460.522
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:6.84
LogP (Chemaxon):5.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue