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Chemical ID: 6748685

COc1ccc(cc1)C2C(C(=O)C(=O)N2CCO)C(=O)C=Cc3ccccc3

Chemical ID:

6748685

Name [?]:

1-(2-hydroxyethyl)-5-(4-methoxyphenyl)-4-(3-phenylprop-2-enoyl)pyrrolidine-2,3-dione

SMILES [?]:

COc1ccc(cc1)C2C(C(=O)C(=O)N2CCO)C(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C22H21NO5/c1-28-17-10-8-16(9-11-17)20-19(21(26)22(27)23(20)13-14-24)18(25)12-7-15-5-3-2-4-6-15/h2-12,19-20,24H,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,25,27,24,28,22,5,7,4,8,21,16,17,23,6,3,19,10,9,11,13,15,18,20,12,14,2/E:(3,4)(5,6)(8,9)(10,11)/rA:28cCOCCCCCCCCCOCONCCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;d13;s9s13;s15;s16;s17;s10;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₅
All Atoms:	49
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	8.03082
Area:	608.976
Solvation:	-7.19357
Coulombic:	-57.8651

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	379.406
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.48
LogP (Chemaxon):	3.64

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value