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Chemical ID: 7033734

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)Cc4cccnc4)O

Chemical ID:

7033734

Name [?]:

4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)Cc4cccnc4)O

InChi [?]:

InChI=1/C30H32N2O5/c1-4-36-24-12-10-22(11-13-24)28(33)26-27(23-8-5-9-25(17-23)37-16-14-20(2)3)32(30(35)29(26)34)19-21-7-6-15-31-18-21/h5-13,15,17-18,20,27,34H,4,14,16,19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,29,2,20,33,32,19,21,6,8,5,9,26,34,25,23,36,30,27,31,7,18,4,22,12,17,10,13,14,35,16,11,37,15,3,24/E:(2,3)(10,11)(12,13)/rA:37cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCNCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;s27;s27;s16;s30;s31;d32;s33;d34;d31s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₅
All Atoms:	69
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6328
Area:	777.724
Solvation:	-6.81026
Coulombic:	-63.5266

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.586
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.77
LogP (Chemaxon):	3.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value