ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7035759

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F

Chemical ID:

7035759

Name [?]:

1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C28H35FN2O5/c1-6-35-23-17-20(9-12-22(23)36-16-13-18(2)3)25-24(26(32)19-7-10-21(29)11-8-19)27(33)28(34)31(25)15-14-30(4)5/h7-12,17-18,25,33H,6,13-16H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,14,15,25,26,2,31,35,7,32,34,8,12,23,22,11,5,13,30,6,33,9,4,17,16,28,18,19,36,24,21,29,27,20,3,10/E:(2,3)(4,5)(7,8)(10,11)/rA:36cCCOCCCCCCOCCCCCCCCCONCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s24;s18;s17;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅FN₂O₅
All Atoms:	71
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7985
Area:	774.42
Solvation:	-8.56195
Coulombic:	-66.0078

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	498.586
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.06
LogP (Chemaxon):	1.16

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