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Chemical ID: 7977009

Chemical ID:

7977009

Name [?]:

5-bromo-2-[2-(4-propylphenoxy)ethoxy]benzoic acid

SMILES [?]:

CCCc1ccc(cc1)OCCOc2ccc(cc2C(=O)O)Br

InChi [?]:

InChI=1/C18H19BrO4/c1-2-3-13-4-7-15(8-5-13)22-10-11-23-17-9-6-14(19)12-16(17)18(20)21/h4-9,12H,2-3,10-11H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,3,5,9,16,6,8,15,11,12,18,4,17,7,19,14,20,23,21,22,10,13/E:(4,5)(7,8)(20,21)/rA:23nCCCCCCCCCOCCOCCCCCCCOOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7182,-.4975,-1.2568;.7386,-2.0043,-1.2651;1.7883,-2.6836,-.6747;1.8097,-4.0648,-.6814;.7764,-4.7704,-1.2807;-.2759,-4.0866,-1.8719;-.2951,-2.7053,-1.858;.7953,-6.1293,-1.2889;-.3871,-6.5547,-1.9694;-.4278,-8.0835,-2.014;-.5511,-8.5957,-.6857;-.582,-9.948,-.7882;-.4922,-10.5544,-2.0324;-.5242,-11.9306,-2.1357;-.6455,-12.7167,-1.0001;-.7354,-12.1309,.2445;-.6989,-10.7388,.3634;-.7945,-10.1055,1.691;-.7624,-8.8948,1.7904;-.9175,-10.869,2.7945;-.6884,-14.6005,-1.1593;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉BrO₄
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.67892
Area:	558.51
Solvation:	-5.28384
Coulombic:	-42.6452

Bond Count [?]

All:	43
Single:	36
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	379.245
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.28
LogP (Chemaxon):	4.98

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