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Chemical ID: 4126442

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCN(C)C)O

Chemical ID:

4126442

Name [?]:

4-(4-allyloxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCN(C)C)O

InChi [?]:

InChI=1/C25H28N2O4/c1-5-15-31-20-12-11-19(16-17(20)2)23(28)21-22(18-9-7-6-8-10-18)27(14-13-26(3)4)25(30)24(21)29/h5-12,16,22,29H,1,13-15H2,2-4H3

InChi Info:

AuxInfo=1/0/N:11,1,29,30,10,23,22,24,21,25,5,6,27,26,9,3,2,20,4,7,14,19,12,15,16,28,18,13,31,17,8/E:(3,4)(7,8)(9,10)/rA:31cCCCCCCCOCCCCOCCCONCCCCCCCCCNCCO/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;s18;s26;s27;s28;s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5794
Area:	679.216
Solvation:	-5.40096
Coulombic:	-57.818

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	420.501
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.81
LogP (Chemaxon):	0.72

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