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Chemical ID: 4647702

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCC)Cc4cccnc4)O

Chemical ID:

4647702

Name [?]:

4-(4-ethoxybenzoyl)-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCC)Cc4cccnc4)O

InChi [?]:

InChI=1/C28H28N2O6/c1-4-35-21-11-8-19(9-12-21)26(31)24-25(20-10-13-22(36-5-2)23(15-20)34-3)30(28(33)27(24)32)17-18-7-6-14-29-16-18/h6-16,25,32H,4-5,17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,25,2,27,32,31,6,8,19,5,9,20,33,23,35,29,30,7,18,4,21,22,12,17,10,13,14,34,16,11,36,15,24,3,26/E:(8,9)(11,12)/rA:36cCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCCCNCO/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;s21;s26;s27;s16;s29;s30;d31;s32;d33;d30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	9.13345
Area:	735.913
Solvation:	-9.26439
Coulombic:	-68.2154

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.532
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.98
LogP (Chemaxon):	2.04

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