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Chemical ID: 4564103

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

Chemical ID:

4564103

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H27NO7/c1-29-13-5-12-25-21(16-8-11-18(31-3)19(14-16)32-4)20(23(27)24(25)28)22(26)15-6-9-17(30-2)10-7-15/h6-11,14,21,27H,5,12-13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,22,32,30,4,16,20,24,17,19,25,5,3,28,15,23,18,26,27,8,7,13,9,10,6,14,12,11,2,21,31,29/E:(6,7)(9,10)/rA:32cCOCCCNCCCCOOCOCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇NO₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	6.55657
Area:	674.179
Solvation:	-10.2979
Coulombic:	-70.5136

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	441.474
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.84
LogP (Chemaxon):	1.35

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