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Chemical ID: 4895888

Cc1ccc(o1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4895888

Name [?]:

2-[(5-methyl-2-furyl)methylene]-6-[(4-nitrophenyl)methoxy]benzofuran-3-one

SMILES [?]:

Cc1ccc(o1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H15NO6/c1-13-2-7-17(27-13)11-20-21(23)18-9-8-16(10-19(18)28-20)26-12-14-3-5-15(6-4-14)22(24)25/h2-11H,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,21,25,22,24,4,13,12,15,7,19,2,20,23,14,5,11,16,8,9,26,10,27,28,18,6,17/E:(3,4)(5,6)(24,25)/CRV:22.5/rA:28nCCCCCOCCCOCCCCCCOOCCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅NO₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.60008
Area:	593.999
Solvation:	-10.2499
Coulombic:	-41.6768

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	377.347
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.96
LogP (Chemaxon):	3.77

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value