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Chemical ID: 4412379

Chemical ID:

4412379

Name [?]:

methyl 2-[2-(4-bromo-3,5-dimethyl-phenoxy)acetyl]aminobenzoate

SMILES [?]:

Cc1cc(cc(c1Br)C)OCC(=O)Nc2ccccc2C(=O)OC

InChi [?]:

InChI=1/C18H18BrNO4/c1-11-8-13(9-12(2)17(11)19)24-10-16(21)20-15-7-5-4-6-14(15)18(22)23-3/h4-9H,10H2,1-3H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,9,24,18,17,19,16,3,5,11,2,6,4,20,15,12,7,21,8,14,13,22,23,10/E:(1,2)(8,9)(11,12)/rA:24nCCCCCCCBrCOCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈BrNO₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.83973
Area:	557.901
Solvation:	-4.1078
Coulombic:	-48.8697

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	392.244
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.29
LogP (Chemaxon):	4.8

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value