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Chemical ID: 4854721

CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC

Chemical ID:

4854721

Name [?]:

1-(2-dimethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-methoxy-4-propoxy-phenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C27H34N2O6/c1-6-16-35-21-13-10-19(17-22(21)33-5)24-23(26(31)27(32)29(24)15-14-28(3)4)25(30)18-8-11-20(12-9-18)34-7-2/h8-13,17,24,31H,6-7,14-16H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,35,22,23,12,2,34,28,32,7,29,31,6,20,19,3,9,27,8,30,5,10,14,13,25,15,16,21,18,26,24,17,11,33,4/E:(3,4)(8,9)(11,12)/rA:35cCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1547
Area:	760.593
Solvation:	-8.86016
Coulombic:	-68.9903

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	482.569
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.73
LogP (Chemaxon):	0.07

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