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Chemical ID: 6874852

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)Cl)OCC(=O)OCCc4ccccc4

Chemical ID:

6874852

Name [?]:

phenethyl 2-[2-(4-chlorophenyl)-6-methyl-4-oxo-chromen-3-yl]oxyacetate

SMILES [?]:

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)Cl)OCC(=O)OCCc4ccccc4

InChi [?]:

InChI=1/C26H21ClO5/c1-17-7-12-22-21(15-17)24(29)26(25(32-22)19-8-10-20(27)11-9-19)31-16-23(28)30-14-13-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,29,31,28,32,3,14,18,15,17,4,26,25,7,21,2,27,13,16,6,5,22,8,11,10,19,23,9,24,20,12/E:(3,4)(5,6)(8,9)(10,11)/rA:32nCCCCCCCCOCCOCCCCCCClOCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s10;s20;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁ClO₅
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0511
Area:	696.731
Solvation:	-4.36718
Coulombic:	-48.4298

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	448.895
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.5
LogP (Chemaxon):	5.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value