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Chemical ID: 7443881

CCOc1cc(ccc1O)C2C(=C(c3ccc(cc3)OC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

Chemical ID:

7443881

Name [?]:

[2-(3-ethoxy-4-hydroxy-phenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate

SMILES [?]:

CCOc1cc(ccc1O)C2C(=C(c3ccc(cc3)OC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,23,2,33,32,15,19,7,16,18,8,34,5,36,30,21,31,14,6,17,9,4,12,11,13,25,27,35,29,10,24,26,28,3,20/E:(2,3)(7,8)(10,11)/rA:36cCCOCCCCCCOCCCCCCCCCOCCCO-COCONCCCCCN+C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₆
All Atoms:	64
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.322
Area:	711.429
Solvation:	-60.1077
Coulombic:	-55.9636

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	488.532
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.74
LogP (Chemaxon):	2.17

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value