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Chemical ID: 6624829

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3

Chemical ID:

6624829

Name [?]:

[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3

InChi [?]:

InChI=1/C27H28N2O6/c1-3-4-16-33-23-13-11-21(12-14-23)27(31)35-24-15-10-20(17-25(24)32-2)18-28-29-26(30)19-34-22-8-6-5-7-9-22/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,22,2,3,33,32,34,31,35,17,8,10,7,11,16,4,19,23,28,18,9,30,6,15,20,26,12,24,25,27,13,21,5,29,14/E:(6,7)(8,9)(11,12)(13,14)/rA:35nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6219
Area:	773.702
Solvation:	-8.72069
Coulombic:	-61.4846

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	476.521
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.09
LogP (Chemaxon):	4.95

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

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Chemical Mix	Source	External ID	Descriptor	Value