ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6616525

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(cc3)C(=O)OC

Chemical ID:

6616525

Name [?]:

methyl 4-[3-(4-allyloxybenzoyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(cc3)C(=O)OC

InChi [?]:

InChI=1/C26H27NO7/c1-4-15-34-20-12-10-18(11-13-20)23(28)21-22(17-6-8-19(9-7-17)26(31)33-3)27(14-5-16-32-2)25(30)24(21)29/h4,6-13,22,29H,1,5,14-16H2,2-3H3

InChi Info:

AuxInfo=1/0/N:24,1,34,23,4,26,30,27,29,16,20,17,19,5,22,3,25,15,28,18,8,7,13,9,10,31,6,14,12,11,32,2,33,21/E:(6,7)(8,9)(10,11)(12,13)/rA:34cCOCCCNCCCCOOCOCCCCCCOCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;s28;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇NO₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.681
Area:	734.833
Solvation:	-7.68979
Coulombic:	-79.1679

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	465.495
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.83
LogP (Chemaxon):	2.15

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