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Chemical ID: 5291625

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

Chemical ID:

5291625

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H25NO6/c1-3-14-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(26)10-6-16)25(13-4-15-30-2)24(29)23(20)28/h3,5-12,21,26,28H,1,4,13-15H2,2H3

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₄H₂₅NO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.1935
Area:	673.02
Solvation:	-7.63201
Coulombic:	-75.2253

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.458
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.49
LogP (Chemaxon):	2.32

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

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Chemical Mix	Source	External ID	Descriptor	Value