ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4646950

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)OC)O

Chemical ID:

4646950

Name [?]:

3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one

SMILES [?]:

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)OC)O

InChi [?]:

InChI=1/C22H23NO7/c1-28-11-10-23-19(14-6-9-16(24)17(12-14)30-3)18(21(26)22(23)27)20(25)13-4-7-15(29-2)8-5-13/h4-9,12,19,24,26H,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,29,15,19,23,16,18,24,4,3,27,14,22,17,25,26,7,6,12,8,9,5,30,13,11,10,2,20,28/E:(4,5)(7,8)/rA:30cCOCCNCCCCOOCOCCCCCCOCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s6;s22;d23;s24;d25;d22s26;s26;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃NO₇
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	6.63691
Area:	600.566
Solvation:	-8.37725
Coulombic:	-79.943

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	413.421
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.43
LogP (Chemaxon):	1.27

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