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Chemical ID: 4229522

Chemical ID:

4229522

Name [?]:

4-chloro-N-[1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethyl]benzamide

SMILES [?]:

CC(c1ccc2c(c1)OCCO2)NC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H16ClNO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,17,21,4,18,20,5,11,10,8,2,16,3,19,6,7,14,22,13,15,12,9/E:(2,3)(5,6)/rA:22cCCCCCCCCOCCONCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;s2;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClNO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.45956
Area:	517.58
Solvation:	-3.47994
Coulombic:	-40.1096

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	317.767
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.91
LogP (Chemaxon):	2.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value