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Chemical ID: 5513028

Chemical ID:

5513028

Name [?]:

1-(4-chlorophenyl)-3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-methyl-prop-2-en-1-one

SMILES [?]:

CC(=Cc1ccc2c(c1)OCCO2)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H15ClO3/c1-12(18(20)14-3-5-15(19)6-4-14)10-13-2-7-16-17(11-13)22-9-8-21-16/h2-7,10-11H,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,17,21,18,20,6,12,11,3,9,2,4,16,19,7,8,14,22,15,13,10/E:(3,4)(5,6)/rA:22nCCCCCCCCCOCCOCOCCCCCCCl/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7s12;s2;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅ClO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.20133
Area:	508.996
Solvation:	-3.52358
Coulombic:	-27.3799

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.763
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.23
LogP (Chemaxon):	4.13

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