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Chemical ID: 4645673

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC

Chemical ID:

4645673

Name [?]:

1-(2-dimethylaminoethyl)-4-(4-ethoxybenzoyl)-5-(4-ethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C25H30N2O5/c1-5-31-19-11-7-17(8-12-19)22-21(24(29)25(30)27(22)16-15-26(3)4)23(28)18-9-13-20(14-10-18)32-6-2/h7-14,22,29H,5-6,15-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,32,19,20,2,31,6,8,25,29,5,9,26,28,17,16,7,24,4,27,11,10,22,12,13,18,15,23,21,14,3,30/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:32cCCOCCCCCCCCCCONCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.8395
Area:	704.79
Solvation:	-6.7802
Coulombic:	-62.5005

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.516
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.73
LogP (Chemaxon):	-0.13

Name Annotations

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

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