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Chemical ID: 6649973

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

Chemical ID:

6649973

Name [?]:

[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C25H23ClN2O4/c1-17(2)19-8-12-22(13-9-19)31-16-24(29)28-27-15-18-6-10-23(11-7-18)32-25(30)20-4-3-5-21(26)14-20/h3-15,17H,16H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,3,28,27,29,18,22,5,9,19,21,6,8,31,16,11,2,17,4,26,30,7,20,12,24,32,15,14,13,25,10,23/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃ClN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0259
Area:	728.422
Solvation:	-6.18462
Coulombic:	-47.5939

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.914
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.2
LogP (Chemaxon):	5.96

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