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Chemical ID: 6628807

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3

Chemical ID:

6628807

Name [?]:

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

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C24H22N2O5/c1-29-21-13-10-19(15-22(21)30-2)24(28)31-20-11-8-18(9-12-20)16-25-26-23(27)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,10,29,28,30,27,31,16,18,5,15,19,4,25,7,20,26,17,6,14,3,8,23,11,21,22,24,12,2,9,13/E:(4,5)(6,7)(8,9)(11,12)/rA:31nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.79588
Area:	674.077
Solvation:	-8.05605
Coulombic:	-51.9322

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	418.442
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.87
LogP (Chemaxon):	4.08

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

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Chemical Mix	Source	External ID	Descriptor	Value