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Chemical ID: 4108380

Cc1cc(ccc1OC(C)C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O

Chemical ID:

4108380

Name [?]:

1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-isopropoxy-3-methyl-benzoyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OC(C)C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O

InChi [?]:

InChI=1/C32H36N2O5/c1-21(2)38-27-16-15-24(19-22(27)3)30(35)28-29(34(32(37)31(28)36)18-10-17-33(4)5)23-11-9-14-26(20-23)39-25-12-7-6-8-13-25/h6-9,11-16,19-21,29,36H,10,17-18H2,1-5H3

InChi Info:

AuxInfo=1/0/N:10,11,1,37,38,30,29,31,22,34,21,28,32,23,5,6,35,33,3,25,9,2,20,4,27,24,7,14,19,12,15,16,36,18,13,39,17,8,26/E:(1,2)(4,5)(7,8)(12,13)/rA:39cCCCCCCCOCCCCOCCCONCCCCCCCOCCCCCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;d28;s29;d30;d27s31;s18;s33;s34;s35;s36;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₆N₂O₅
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8905
Area:	817.103
Solvation:	-6.53702
Coulombic:	-64.0465

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	528.639
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.91
LogP (Chemaxon):	1.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value