ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4401971

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCN(C)C)O

Chemical ID:

4401971

Name [?]:

1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5-(2-methoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCN(C)C)O

InChi [?]:

InChI=1/C25H30N2O5/c1-16-15-17(11-12-19(16)31-4)23(28)21-22(18-9-6-7-10-20(18)32-5)27(25(30)24(21)29)14-8-13-26(2)3/h6-7,9-12,15,22,29H,8,13-14H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,30,31,9,25,20,21,27,19,22,5,6,28,26,3,2,4,18,7,23,12,17,10,13,14,29,16,11,32,15,8,24/E:(2,3)/rA:32cCCCCCCCOCCOCCCONCCCCCCCOCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s16;s26;s27;s28;s29;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8131
Area:	672.993
Solvation:	-6.01177
Coulombic:	-63.0547

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.516
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.47
LogP (Chemaxon):	-0.63

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