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Chemical ID: 4949649

CCOC(=O)C(CCc1ccc(cc1)[N+](=O)[O-])(CCc2ccc(cc2)[N+](=O)[O-])C(=O)C

Chemical ID:

4949649

Name [?]:

ethyl 2,2-bis[2-(4-nitrophenyl)ethyl]-3-oxo-butanoate

SMILES [?]:

CCOC(=O)C(CCc1ccc(cc1)[N+](=O)[O-])(CCc2ccc(cc2)[N+](=O)[O-])C(=O)C

InChi [?]:

InChI=1/C22H24N2O7/c1-3-31-21(26)22(16(2)25,14-12-17-4-8-19(9-5-17)23(27)28)15-13-18-6-10-20(11-7-18)24(29)30/h4-11H,3,12-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,2,10,14,21,25,11,13,22,24,8,19,7,18,29,9,20,12,23,4,6,15,26,30,5,16,17,27,28,3/E:(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(23,24)(27,28,29,30)/CRV:23.5,24.5/rA:31nCCOCOCCCCCCCCCN+OO-CCCCCCCCN+OO-COC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s6;s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s6;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₂O₇
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	1.96985
Area:	681.297
Solvation:	-15.0626
Coulombic:	-49.5147

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	428.435
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	5.2
LogP (Chemaxon):	5.77

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