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Chemical ID: 6597644

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O

Chemical ID:

6597644

Name [?]:

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

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,11,30,31,2,21,25,22,24,6,7,28,27,3,10,9,20,23,5,8,14,19,12,15,16,26,29,18,13,32,17,4/E:(3,4)(6,7)(8,9)/rA:32cCCCOCCCCCCCCOCCCONCCCCCCCFCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;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:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1511
Area:	655.379
Solvation:	-6.23335
Coulombic:	-59.2746

Bond Count [?]

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

Chemical Properties

Molecular Weight:	440.507
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.35
LogP (Chemaxon):	0.83

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