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Chemical ID: 4126573

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O

Chemical ID:

4126573

Name [?]:

4-(4-butoxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-5-(4-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O

InChi [?]:

InChI=1/C26H31FN2O4/c1-5-6-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(14-13-28(3)4)26(32)25(22)31/h7-12,16,23,31H,5-6,13-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,31,32,2,3,22,26,8,23,25,7,29,28,4,10,11,21,9,24,6,15,20,13,16,17,27,30,19,14,33,18,5/E:(3,4)(7,8)(10,11)/rA:33cCCCCOCCCCCCCCOCCCONCCCCCCCFCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁FN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7129
Area:	718.73
Solvation:	-6.2554
Coulombic:	-59.6972

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.534
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.7
LogP (Chemaxon):	1.22

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