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Chemical ID: 6631347

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(c(c3)C)C

Chemical ID:

6631347

Name [?]:

[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(c(c3)C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,37,36,22,2,3,32,17,8,10,31,7,11,16,4,35,19,23,28,33,34,18,9,6,30,15,20,26,12,24,25,27,13,21,5,29,14/E:(9,10)(12,13)/rA:37nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCC/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;s29;s30;d31;s32;d33;d30s34;s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.6862
Area:	816.947
Solvation:	-8.73751
Coulombic:	-61.0447

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	504.574
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.96
LogP (Chemaxon):	5.88

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value