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Chemical ID: 6821672

Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C=C3CCc4ccccc4C3=O

Chemical ID:

6821672

Name [?]:

2-[[4-methoxy-3-[(3-methyl-4-nitro-phenoxy)methyl]phenyl]methylene]tetralin-1-one

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C=C3CCc4ccccc4C3=O

InChi [?]:

InChI=1/C26H23NO5/c1-17-13-22(10-11-24(17)27(29)30)32-16-21-15-18(7-12-25(21)31-2)14-20-9-8-19-5-3-4-6-23(19)26(20)28/h3-7,10-15H,8-9,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,27,28,26,29,16,24,23,5,6,17,3,21,14,12,2,15,25,22,13,4,30,7,18,31,8,32,9,10,19,11/E:(29,30)/CRV:27.5/rA:32nCCCCCCCN+OO-OCCCCCCCOCCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;w21;s22;s23;s24;s25;d26;s27;d28;d25s29;s22s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃NO₅
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.56258
Area:	667.484
Solvation:	-9.12453
Coulombic:	-38.4136

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.465
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.41
LogP (Chemaxon):	5.95

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