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Chemical ID: 6856367

Cc1ccc2c(c1)oc(c(c2=O)OCC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Cl

Chemical ID:

6856367

Name [?]:

2-(4-chlorophenyl)-7-methyl-3-[2-(4-nitrophenyl)-2-oxo-ethoxy]-chromen-4-one

SMILES [?]:

Cc1ccc2c(c1)oc(c(c2=O)OCC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Cl

InChi [?]:

InChI=1/C24H16ClNO6/c1-14-2-11-19-21(12-14)32-23(16-3-7-17(25)8-4-16)24(22(19)28)31-13-20(27)15-5-9-18(10-6-15)26(29)30/h2-12H,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,27,31,18,22,28,30,19,21,4,7,14,2,17,26,29,20,5,15,6,11,9,10,32,23,16,12,24,25,13,8/E:(3,4)(5,6)(7,8)(9,10)(29,30)/CRV:26.5/rA:32nCCCCCCCOCCCOOCCOCCCCCCN+OO-CCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s5s10;d11;s10;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;d23;s23;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₆ClNO₆
All Atoms:	48
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.95728
Area:	670.213
Solvation:	-10.798
Coulombic:	-46.0644

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.84
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.02
LogP (Chemaxon):	5.37

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

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Chemical Mix	Source	External ID	Descriptor	Value