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Chemical ID: 4900980

CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCCN(C)C)O

Chemical ID:

4900980

Name [?]:

4-(4-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCCN(C)C)O

InChi [?]:

InChI=1/C27H34N2O6/c1-5-6-16-35-20-11-8-18(9-12-20)25(31)23-24(19-10-13-21(30)22(17-19)34-4)29(27(33)26(23)32)15-7-14-28(2)3/h8-13,17,24,30,32H,5-7,14-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,33,34,27,2,3,30,8,10,21,7,11,22,31,29,4,25,9,20,6,23,24,14,19,12,15,16,32,18,28,13,35,17,26,5/E:(2,3)(8,9)(11,12)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.0044
Area:	764.724
Solvation:	-8.11374
Coulombic:	-78.1741

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	482.569
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.18
LogP (Chemaxon):	-0.22

Name Annotations

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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