ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7015688

COc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O

Chemical ID:

7015688

Name [?]:

3-hydroxy-4-(3-methoxybenzoyl)-1-(2-morpholinoethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

COc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O

InChi [?]:

InChI=1/C30H30N2O6/c1-36-24-11-6-8-22(20-24)28(33)26-27(21-7-5-12-25(19-21)38-23-9-3-2-4-10-23)32(30(35)29(26)34)14-13-31-15-17-37-18-16-31/h2-12,19-20,27,34H,13-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,26,28,19,5,18,6,25,29,4,20,31,30,33,37,34,36,22,8,17,7,24,3,21,11,16,9,12,13,32,15,10,38,14,2,35,23/E:(3,4)(9,10)(15,16)(17,18)/rA:38cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s26;d27;d24s28;s15;s30;s31;s32;s33;s34;s35;s32s36;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₀N₂O₆
All Atoms:	68
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3581
Area:	769.817
Solvation:	-7.88731
Coulombic:	-71.7475

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.569
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.05
LogP (Chemaxon):	1.58

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