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Chemical ID: 6455462

Cc1c(c(no1)c2ccccc2)C(=O)NN=Cc3ccccc3OC(=O)c4cc(c(c(c4)OC)OC)OC

Chemical ID:

6455462

Name [?]:

[2-[(5-methyl-3-phenyl-isoxazol-4-yl)carbonylaminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate

SMILES [?]:

Cc1c(c(no1)c2ccccc2)C(=O)NN=Cc3ccccc3OC(=O)c4cc(c(c(c4)OC)OC)OC

InChi [?]:

InChI=1/C28H25N3O7/c1-17-24(25(31-38-17)18-10-6-5-7-11-18)27(32)30-29-16-19-12-8-9-13-21(19)37-28(33)20-14-22(34-2)26(36-4)23(15-20)35-3/h5-16H,1-4H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,34,38,36,10,9,11,20,21,8,12,19,22,32,28,17,2,7,18,27,23,31,29,3,4,30,13,25,16,15,5,14,26,33,37,35,24,6/E:(2,3)(6,7)(10,11)(14,15)(22,23)(34,35)/rA:38nCCCCNOCCCCCCCONNCCCCCCCOCOCCCCCCOCOCOC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s3;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;s29;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₅N₃O₇
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2015
Area:	763.763
Solvation:	-8.89258
Coulombic:	-64.3568

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	515.514
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.57
LogP (Chemaxon):	4.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value