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Chemical ID: 7390952

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(c(cc5O)C)Cl

Chemical ID:

7390952

Name [?]:

2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-7-(p-tolylmethyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(c(cc5O)C)Cl

InChi [?]:

InChI=1/C28H26ClN3O4/c1-4-36-23-12-18(9-10-21(23)33)27-24-25(19-13-20(29)16(3)11-22(19)34)30-31-26(24)28(35)32(27)14-17-7-5-15(2)6-8-17/h5-13,27,33-34H,4,14H2,1-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,27,35,2,23,25,22,26,7,8,32,5,29,20,24,31,21,6,28,30,9,33,4,12,13,16,11,17,36,14,15,19,10,34,18,3/E:(5,6)(7,8)/rA:36cCCOCCCCCCOCCCNNCCONCCCCCCCCCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;d17;s11s17;s19;s20;s21;d22;s23;d24;d21s25;s24;s13;s28;d29;s30;d31;d28s32;s33;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆ClN₃O₄
All Atoms:	62
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3378
Area:	710.989
Solvation:	-6.43694
Coulombic:	-68.2025

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	503.977
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.49
LogP (Chemaxon):	5.69

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