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Chemical ID: 4127356

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(c(c3)OC)OC

Chemical ID:

4127356

Name [?]:

4-(4-allyloxybenzoyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one

SMILES [?]:

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C26H29NO7/c1-5-14-34-19-10-7-17(8-11-19)24(28)22-23(18-9-12-20(32-3)21(16-18)33-4)27(13-6-15-31-2)26(30)25(22)29/h5,7-12,16,23,29H,1,6,13-15H2,2-4H3

InChi Info:

AuxInfo=1/0/N:24,1,34,32,23,4,16,20,26,17,19,27,5,22,3,30,15,25,18,28,29,8,7,13,9,10,6,14,12,11,2,33,31,21/E:(7,8)(10,11)/rA:34cCOCCCNCCCCOOCOCCCCCCOCCCCCCCCCOCOC/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;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉NO₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	7.84326
Area:	725.052
Solvation:	-10.283
Coulombic:	-72.4733

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	467.511
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.46
LogP (Chemaxon):	2.09

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

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

Chemical Mix	Source	External ID	Descriptor	Value