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Chemical ID: 7468316

Chemical ID:

7468316

Name [?]:

(4-formylphenyl) 2-(4-bromo-2,6-dimethyl-phenoxy)acetate

SMILES [?]:

Cc1cc(cc(c1OCC(=O)Oc2ccc(cc2)C=O)C)Br

InChi [?]:

InChI=1/C17H15BrO4/c1-11-7-14(18)8-12(2)17(11)21-10-16(20)22-15-5-3-13(9-19)4-6-15/h3-9H,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,15,17,14,18,3,5,19,9,2,6,16,4,13,10,7,22,20,11,8,12/E:(1,2)(3,4)(5,6)(7,8)(11,12)/rA:22nCCCCCCCOCCOOCCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅BrO₄
All Atoms:	37
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.78547
Area:	529.735
Solvation:	-4.45789
Coulombic:	-34.4189

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	363.203
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.88
LogP (Chemaxon):	4.45

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