(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol

C16H17NO5 — CID 100804148

IUPAC(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
SMILESCOc1ccc([C@@H](O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1
InChIInChI=1S/C16H17NO5/c1-10-8-11(4-7-14(10)17(19)20)16(18)13-6-5-12(21-2)9-15(13)22-3/h4-9,16,18H,1-3H3/t16-/m0/s1
InChIKeyNGYHZKFTEVJNRE-INIZCTEOSA-N
MW303.31 g/mol
LogP3.00
Rot. Bonds5

About (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol

(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol (PubChem CID 100804148) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol.

Molecular Properties

Compound Name(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
PubChem CID100804148
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
SMILESCOc1ccc([C@@H](O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1
InChIInChI=1S/C16H17NO5/c1-10-8-11(4-7-14(10)17(19)20)16(18)13-6-5-12(21-2)9-15(13)22-3/h4-9,16,18H,1-3H3/t16-/m0/s1
InChIKeyNGYHZKFTEVJNRE-INIZCTEOSA-N
XLogP3.00
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2,4-dimethoxyphenyl)-(4-fluoro-3-methylphenyl)methanol
CID 62802132
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(4-bromo-3,5-dimethylphenyl)-(2,4-dimethoxyphenyl)methanol
CID 114329901
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
(2,4-dimethoxyphenyl)-(5-methyl-3-pyridinyl)methanol
CID 115373623
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
(3-bromo-4-chlorophenyl)-(2,4-dimethoxyphenyl)methanol
CID 115566318
(4-bromo-3-methylphenyl)-(2,5-dimethoxyphenyl)methanol
CID 81447590
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(2-methoxy-4-methylphenyl)-(4-propan-2-yloxyphenyl)methanol
CID 106790887
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799

Frequently Asked Questions

What is the IUPAC name of (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol?
The IUPAC name of (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol (CID 100804148) is (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol.
What is the SMILES notation for (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol?
The canonical SMILES for (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol is COc1ccc([C@@H](O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1.
What is the InChIKey of (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol?
The InChIKey is NGYHZKFTEVJNRE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17NO5/c1-10-8-11(4-7-14(10)17(19)20)16(18)13-6-5-12(21-2)9-15(13)22-3/h4-9,16,18H,1-3H3/t16-/m0/s1.
What are the key properties of (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol?
(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol has a molecular weight of 303.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol is sourced from PubChem (CID 100804148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).