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Chemical ID: 4401555

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCCN(C)C)O

Chemical ID:

4401555

Name [?]:

1-(3-dimethylaminopropyl)-5-(4-fluorophenyl)-3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCCN(C)C)O

InChi [?]:

InChI=1/C27H33FN2O4/c1-17(2)16-34-22-12-9-20(15-18(22)3)25(31)23-24(19-7-10-21(28)11-8-19)30(27(33)26(23)32)14-6-13-29(4)5/h7-12,15,17,24,32H,6,13-14,16H2,1-5H3

InChi Info:

AuxInfo=1/0/N:11,12,1,32,33,29,22,26,5,23,25,6,30,28,3,9,10,2,21,4,24,7,15,20,13,16,17,27,31,19,14,34,18,8/E:(1,2)(4,5)(7,8)(10,11)/rA:34cCCCCCCCOCCCCCOCCCONCCCCCCCFCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s31;s31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃FN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0359
Area:	738.522
Solvation:	-6.42719
Coulombic:	-59.4677

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.56
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.79
LogP (Chemaxon):	0.93

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