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Chemical ID: 7047895

CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7047895

Name [?]:

[2-[(4-isopropylphenyl)methylene]-3-oxo-benzofuran-6-yl] 4-nitrobenzoate

SMILES [?]:

CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H19NO6/c1-15(2)17-5-3-16(4-6-17)13-23-24(27)21-12-11-20(14-22(21)32-23)31-25(28)18-7-9-19(10-8-18)26(29)30/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,6,8,5,9,25,29,26,28,16,15,10,18,2,7,4,24,27,17,14,19,11,12,22,30,13,23,31,32,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(29,30)/CRV:26.5/rA:32nCCCCCCCCCCCCOCCCCCCOOCOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉NO₆
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40188
Area:	678.496
Solvation:	-8.56052
Coulombic:	-50.2704

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.422
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	6.31
LogP (Chemaxon):	5.71

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