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Chemical ID: 5278239

CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)Cc4cccnc4)O

Chemical ID:

5278239

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)Cc4cccnc4)O

InChi [?]:

InChI=1/C28H28N2O6/c1-3-4-14-36-21-10-7-19(8-11-21)26(32)24-25(20-9-12-22(31)23(15-20)35-2)30(28(34)27(24)33)17-18-6-5-13-29-16-18/h5-13,15-16,25,31,33H,3-4,14,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,2,3,32,31,8,10,21,7,11,22,33,4,25,35,29,30,9,20,6,23,24,14,19,12,15,16,34,18,28,13,36,17,26,5/E:(7,8)(10,11)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCNCO/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;d31;s32;d33;d30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0011
Area:	740.315
Solvation:	-8.50678
Coulombic:	-77.8692

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.532
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.43
LogP (Chemaxon):	2.52

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