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Chemical ID: 6948964

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=O)COc4ccc(cc4)C(C)C)C

Chemical ID:

6948964

Name [?]:

N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-(4-isopropylphenoxy)-acetamide

SMILES [?]:

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=O)COc4ccc(cc4)C(C)C)C

InChi [?]:

InChI=1/C28H32N4O2/c1-5-6-7-21-8-12-23(13-9-21)32-30-26-16-20(4)25(17-27(26)31-32)29-28(33)18-34-24-14-10-22(11-15-24)19(2)3/h8-17,19H,5-7,18H2,1-4H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,32,33,34,2,3,4,6,10,27,29,7,9,26,30,14,17,23,31,15,5,28,8,25,16,13,18,21,20,12,19,11,22,24/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCCCCCCCNNCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s15;d16;s13s17;s11d18;s16;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₄O₂
All Atoms:	66
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0286
Area:	751.817
Solvation:	-4.76682
Coulombic:	-35.559

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.579
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.52
LogP (Chemaxon):	6.65

Name Annotations

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

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