ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7173114

COc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)Cc3ccncc3)c4cccc(c4)Oc5ccccc5

Chemical ID:

7173114

Name [?]:

4-(4-methoxybenzoyl)-5-(3-phenoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3-dione

SMILES [?]:

COc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)Cc3ccncc3)c4cccc(c4)Oc5ccccc5

InChi [?]:

InChI=1/C30H24N2O5/c1-36-23-12-10-21(11-13-23)28(33)26-27(32(30(35)29(26)34)19-20-14-16-31-17-15-20)22-6-5-9-25(18-22)37-24-7-3-2-4-8-24/h2-18,26-27H,19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,35,34,36,27,26,33,37,28,5,7,4,8,20,24,21,23,30,18,19,6,25,3,32,29,11,12,9,16,14,22,13,10,17,15,2,31/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:37cCOCCCCCCCOCCNCOCOCCCCNCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;d20;s21;d22;d19s23;s12;s25;d26;s27;d28;d25s29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₄N₂O₅
All Atoms:	61
Heavy Atoms:	37
Chiral Atoms:	2

ZAP Information [?]

Total:	10.6514
Area:	703.91
Solvation:	-6.94641
Coulombic:	-54.6097

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.522
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.86
LogP (Chemaxon):	4.63

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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