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Chemical ID: 6629015

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(c(c3)C)C

Chemical ID:

6629015

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(c(c3)C)C

InChi [?]:

InChI=1/C28H30N2O6/c1-5-14-34-23-11-8-22(9-12-23)28(32)36-25-13-7-21(16-26(25)33-4)17-29-30-27(31)18-35-24-10-6-19(2)20(3)15-24/h6-13,15-17H,5,14,18H2,1-4H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,35,21,2,31,16,7,9,30,6,10,15,3,34,18,22,27,32,33,17,8,5,29,14,19,25,11,23,24,26,12,20,4,28,13/E:(8,9)(11,12)/rA:36nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9986
Area:	789.573
Solvation:	-8.74072
Coulombic:	-60.7226

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	490.548
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.39
LogP (Chemaxon):	5.49

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