ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4352426

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)OC

Chemical ID:

4352426

Name [?]:

1-butyl-3-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)OC

InChi [?]:

InChI=1/C23H25NO5/c1-4-5-14-24-20(15-6-10-17(28-2)11-7-15)19(22(26)23(24)27)21(25)16-8-12-18(29-3)13-9-16/h6-13,20,26H,4-5,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,29,21,2,3,23,27,15,19,24,26,16,18,4,22,14,25,17,7,6,12,8,9,5,13,11,10,28,20/E:(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCNCCCCOOCOCCCCCCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s6;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅NO₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.13014
Area:	617.546
Solvation:	-6.30852
Coulombic:	-57.984

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	395.448
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.38
LogP (Chemaxon):	2.93

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