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Chemical ID: 4133554

Cc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)O

Chemical ID:

4133554

Name [?]:

4-(3-fluoro-4-methyl-benzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)O

InChi [?]:

InChI=1/C22H21FN2O6/c1-13-4-5-15(12-17(13)23)20(26)18-19(14-6-8-16(9-7-14)25(29)30)24(10-3-11-31-2)22(28)21(18)27/h4-9,12,19,27H,3,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,27,3,4,18,22,19,21,26,28,6,2,17,5,20,7,11,16,9,12,13,8,15,23,10,31,14,24,25,29/E:(6,7)(8,9)(29,30)/CRV:25.5/rA:31cCCCCCCCFCOCCCONCCCCCCCN+OO-CCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s26;s27;s28;s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁FN₂O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	4.59248
Area:	659.873
Solvation:	-11.9043
Coulombic:	-65.1889

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	428.41
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.52
LogP (Chemaxon):	2.67

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