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Chemical ID: 4515934

CC(C)(c1ccc(cc1)O)c2ccc(cc2)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4515934

Name [?]:

4-[1-methyl-1-[4-(4-nitrophenoxy)phenyl]-ethyl]phenol

SMILES [?]:

CC(C)(c1ccc(cc1)O)c2ccc(cc2)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H19NO4/c1-21(2,15-3-9-18(23)10-4-15)16-5-11-19(12-6-16)26-20-13-7-17(8-14-20)22(24)25/h3-14,23H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,5,9,12,16,20,22,6,8,13,15,19,23,4,11,21,7,14,18,2,24,10,25,26,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:22.5/rA:26nCCCCCCCCCOCCCCCCOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s2;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₄
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.60822
Area:	559.127
Solvation:	-8.36996
Coulombic:	-37.6138

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	349.38
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.18
LogP (Chemaxon):	6.27

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