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Chemical ID: 7015491

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O

Chemical ID:

7015491

Name [?]:

4-(3-butoxybenzoyl)-1-(2-dimethylaminoethyl)-5-(4-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O

InChi [?]:

InChI=1/C25H29FN2O4/c1-4-5-15-32-20-8-6-7-18(16-20)23(29)21-22(17-9-11-19(26)12-10-17)28(14-13-27(2)3)25(31)24(21)30/h6-12,16,22,30H,4-5,13-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,31,2,3,8,9,7,21,25,22,24,28,27,4,11,20,10,23,6,14,19,12,15,16,26,29,18,13,32,17,5/E:(2,3)(9,10)(11,12)/rA:32cCCCCOCCCCCCCOCCCONCCCCCCCFCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉FN₂O₄
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9059
Area:	697.432
Solvation:	-6.52988
Coulombic:	-59.5582

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.507
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.48
LogP (Chemaxon):	0.75

Name Annotations

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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