ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone

C18H21NO6 — CID 11024465

IUPACethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCC.COc1cc(C(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C16H15NO6.C2H6/c1-21-13-8-10(9-14(22-2)16(13)23-3)15(18)11-6-4-5-7-12(11)17(19)20;1-2/h4-9H,1-3H3;1-2H3
InChIKeyJJAHPVQERDLCJW-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.88
Rot. Bonds6

About ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone

ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11024465) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Nameethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID11024465
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Nameethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCC.COc1cc(C(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C16H15NO6.C2H6/c1-21-13-8-10(9-14(22-2)16(13)23-3)15(18)11-6-4-5-7-12(11)17(19)20;1-2/h4-9H,1-3H3;1-2H3
InChIKeyJJAHPVQERDLCJW-UHFFFAOYSA-N
XLogP3.88
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
[5-(furan-2-yl)-2-nitrophenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 25064957
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830
[4-hydroxy-3-(methoxymethoxy)-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10593813
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163

Frequently Asked Questions

What is the IUPAC name of ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone (CID 11024465) is ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone is CC.COc1cc(C(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is JJAHPVQERDLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6.C2H6/c1-21-13-8-10(9-14(22-2)16(13)23-3)15(18)11-6-4-5-7-12(11)17(19)20;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone?
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 347.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11024465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).