(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol

C16H17NO6 — CID 4598455

IUPAC(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO6/c1-21-11-6-4-10(5-7-11)16(18)12-8-14(22-2)15(23-3)9-13(12)17(19)20/h4-9,16,18H,1-3H3
InChIKeyOKQAUKWXEQDHKU-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.70
Rot. Bonds6

About (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol

(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol (PubChem CID 4598455) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
PubChem CID4598455
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO6/c1-21-11-6-4-10(5-7-11)16(18)12-8-14(22-2)15(23-3)9-13(12)17(19)20/h4-9,16,18H,1-3H3
InChIKeyOKQAUKWXEQDHKU-UHFFFAOYSA-N
XLogP2.70
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
CID 100804148
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(2,4-dichlorophenyl)-(4,5-dimethoxy-2-nitrophenyl)methanol
CID 3743169
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one
CID 101357892

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol (CID 4598455) is (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol is COc1ccc(C(O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol?
The InChIKey is OKQAUKWXEQDHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-21-11-6-4-10(5-7-11)16(18)12-8-14(22-2)15(23-3)9-13(12)17(19)20/h4-9,16,18H,1-3H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol?
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol has a molecular weight of 319.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol is sourced from PubChem (CID 4598455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).