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Chemical ID: 4814668

Cc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3C)OCc4ccccc4

Chemical ID:

4814668

Name [?]:

4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3C)OCc4ccccc4

InChi [?]:

InChI=1/C31H34N2O4/c1-21-11-13-24(14-12-21)28-27(30(35)31(36)33(28)18-8-17-32(3)4)29(34)26-16-15-25(19-22(26)2)37-20-23-9-6-5-7-10-23/h5-7,9-16,19,28,35H,8,17-18,20H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,29,18,19,35,34,36,15,33,37,3,7,4,6,25,24,16,14,27,31,2,28,32,5,26,23,9,8,21,10,11,17,13,22,20,12,30/E:(3,4)(6,7)(9,10)(11,12)(13,14)/rA:37cCCCCCCCCCCCONCCCNCCOCOCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s17;s10;s9;d21;s21;s23;d24;s25;d26;d23s27;s28;s26;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₂O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1362
Area:	759.418
Solvation:	-5.84921
Coulombic:	-57.5146

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.613
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.91
LogP (Chemaxon):	1.89

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