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Chemical ID: 5078758

Chemical ID:

5078758

Name [?]:

ethyl 2-benzyl-2-(4-chlorophenyl)-hexanoate

SMILES [?]:

CCCCC(Cc1ccccc1)(c2ccc(cc2)Cl)C(=O)OCC

InChi [?]:

InChI=1/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,23,3,10,9,11,8,12,14,18,15,17,4,6,7,13,16,20,5,19,21,22/E:(7,8)(9,10)(11,12)(13,14)/rA:24cCCCCCCCCCCCCCCCCCCClCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s5;s13;d14;s15;d16;d13s17;s16;s5;d20;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅ClO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1678
Area:	558.958
Solvation:	-1.80612
Coulombic:	-24.3986

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	344.875
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.89
LogP (Chemaxon):	6.6

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