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Chemical ID: 4134552

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCN4CCOCC4)O

Chemical ID:

4134552

Name [?]:

4-(4-allyloxy-3-methyl-benzoyl)-5-(4-dimethylaminophenyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCN4CCOCC4)O

InChi [?]:

InChI=1/C29H35N3O5/c1-5-16-37-24-11-8-22(19-20(24)2)27(33)25-26(21-6-9-23(10-7-21)30(3)4)32(29(35)28(25)34)13-12-31-14-17-36-18-15-31/h5-11,19,26,34H,1,12-18H2,2-4H3

InChi Info:

AuxInfo=1/0/N:11,1,27,28,10,21,25,5,22,24,6,30,29,32,36,9,33,35,3,2,20,4,23,7,14,19,12,15,16,26,31,18,13,37,17,34,8/E:(3,4)(6,7)(9,10)(14,15)(17,18)/rA:37cCCCCCCCOCCCCOCCCONCCCCCCCNCCCCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s33;s34;s31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₅N₃O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1899
Area:	784.197
Solvation:	-7.41508
Coulombic:	-70.6464

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	505.605
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.62
LogP (Chemaxon):	1.83

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