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Chemical ID: 4661027

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)Cc4cccnc4)O

Chemical ID:

4661027

Name [?]:

3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-5-phenyl-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)Cc4cccnc4)O

InChi [?]:

InChI=1/C28H28N2O4/c1-18(2)17-34-23-12-11-22(14-19(23)3)26(31)24-25(21-9-5-4-6-10-21)30(28(33)27(24)32)16-20-8-7-13-29-15-20/h4-15,18,25,32H,16-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:11,12,1,24,23,25,30,29,22,26,5,6,31,3,33,27,9,10,2,28,21,4,7,15,20,13,16,17,32,19,14,34,18,8/E:(1,2)(5,6)(9,10)/rA:34cCCCCCCCOCCCCCOCCCONCCCCCCCCCCCCNCO/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;s19;s27;s28;d29;s30;d31;d28s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0738
Area:	706.089
Solvation:	-5.5784
Coulombic:	-56.677

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	456.533
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.88
LogP (Chemaxon):	3.65

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