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Chemical ID: 7021238

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3

Chemical ID:

7021238

Name [?]:

[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3

InChi [?]:

InChI=1/C25H24N2O7/c1-30-20-12-10-18(14-23(20)32-3)25(29)34-21-11-9-17(13-22(21)31-2)15-26-27-24(28)16-33-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,21,10,32,31,33,30,34,16,5,15,4,18,7,22,27,17,6,29,3,14,19,8,25,11,23,24,26,12,2,20,9,28,13/E:(5,6)(7,8)/rA:34nCOCCCCCCOCCOOCCCCCCOCCNNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₂O₇
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.40698
Area:	742.766
Solvation:	-11.1622
Coulombic:	-66.1858

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	464.467
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.39
LogP (Chemaxon):	3.49

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