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Chemical ID: 4136517

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)O

Chemical ID:

4136517

Name [?]:

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

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)O

InChi [?]:

InChI=1/C24H22N2O6/c1-30-20-13-10-18(14-21(20)31-2)24(29)32-19-11-8-16(9-12-19)15-25-26-23(28)22(27)17-6-4-3-5-7-17/h3-15,22,27H,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,10,29,28,30,27,31,16,18,5,15,19,4,7,20,17,26,6,14,3,8,25,23,11,21,22,32,24,12,2,9,13/E:(4,5)(6,7)(8,9)(11,12)/rA:32cCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCCO/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.05921
Area:	658.679
Solvation:	-8.40776
Coulombic:	-70.6842

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	434.441
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.88
LogP (Chemaxon):	3.65

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