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Chemical ID: 6645842

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccccc3

Chemical ID:

6645842

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccccc3

InChi [?]:

InChI=1/C23H20N2O5/c1-28-21-14-17(12-13-20(21)30-23(27)18-8-4-2-5-9-18)15-24-25-22(26)16-29-19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,15,28,14,16,27,29,13,17,26,30,6,7,4,18,23,5,12,25,8,3,21,10,19,20,22,11,2,24,9/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCOCOCCCCCCCNNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.8983
Area:	654.952
Solvation:	-7.4755
Coulombic:	-54.4463

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	404.415
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.82
LogP (Chemaxon):	3.99

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

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

Chemical Mix	Source	External ID	Descriptor	Value