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Chemical ID: 6629794

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3cc(ccc3C(C)C)C

Chemical ID:

6629794

Name [?]:

[4-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3cc(ccc3C(C)C)C

InChi [?]:

InChI=1/C29H32N2O6/c1-6-35-23-11-9-22(10-12-23)29(33)37-25-14-8-21(16-27(25)34-5)17-30-31-28(32)18-36-26-15-20(4)7-13-24(26)19(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,35,36,37,20,2,31,15,6,8,5,9,32,14,29,17,21,26,34,30,16,7,4,33,13,28,18,24,10,22,23,25,11,19,3,27,12/E:(2,3)(9,10)(11,12)/rA:37nCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s33;s34;s34;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₂N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4839
Area:	806.966
Solvation:	-8.69023
Coulombic:	-61.1477

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	504.574
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.79
LogP (Chemaxon):	5.74

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value