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Chemical ID: 7397204

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

Chemical ID:

7397204

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C28H26ClN3O5/c1-4-37-23-12-17(7-10-21(23)33)27-24-25(19-13-20(29)15(2)11-22(19)34)30-31-26(24)28(35)32(27)14-16-5-8-18(36-3)9-6-16/h5-13,27,33-34H,4,14H2,1-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,28,2,22,26,7,23,25,8,33,5,30,20,32,21,6,24,29,31,9,34,4,12,13,16,11,17,37,14,15,19,10,35,18,27,3/E:(5,6)(8,9)/rA:37cCCOCCCCCCOCCCNNCCONCCCCCCCOCCCCCCCOCCl/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;s27;s13;s29;d30;s31;d32;d29s33;s34;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆ClN₃O₅
All Atoms:	63
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2406
Area:	725.724
Solvation:	-7.90248
Coulombic:	-74.5361

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	519.976
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.97
LogP (Chemaxon):	4.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value