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Chemical ID: 7049707

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCO3)c4ccccc4F

Chemical ID:

7049707

Name [?]:

4-benzo[1,3]dioxol-5-ylcarbonyl-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCO3)c4ccccc4F

InChi [?]:

InChI=1/C24H25FN2O5/c1-3-26(4-2)11-12-27-21(16-7-5-6-8-17(16)25)20(23(29)24(27)30)22(28)15-9-10-18-19(13-15)32-14-31-18/h5-10,13,21,29H,3-4,11-12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,28,29,27,30,18,19,6,7,22,24,17,26,31,20,21,10,9,15,11,12,32,3,8,16,14,13,25,23/E:(1,2)(3,4)/rA:32cCCNCCCCNCCCCOOCOCCCCCCOCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s9;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅FN₂O₅
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4989
Area:	658.447
Solvation:	-5.96226
Coulombic:	-68.1488

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.464
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.82
LogP (Chemaxon):	0.09

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