[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol

C17H19NO5 — CID 135019688

IUPAC[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
SMILESCc1ccc(OCCCOc2ccc([N+](=O)[O-])c(CO)c2)cc1
InChIInChI=1S/C17H19NO5/c1-13-3-5-15(6-4-13)22-9-2-10-23-16-7-8-17(18(20)21)14(11-16)12-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeySSYXKEVYHORSOZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.24
Rot. Bonds8

About [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol

[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol (PubChem CID 135019688) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
PubChem CID135019688
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
SMILESCc1ccc(OCCCOc2ccc([N+](=O)[O-])c(CO)c2)cc1
InChIInChI=1S/C17H19NO5/c1-13-3-5-15(6-4-13)22-9-2-10-23-16-7-8-17(18(20)21)14(11-16)12-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeySSYXKEVYHORSOZ-UHFFFAOYSA-N
XLogP3.24
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene
CID 135019689
[2-nitro-5-(4-nitrophenoxy)phenyl]methanol
CID 106546897
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
[5-(4-amino-2-methylpentan-2-yl)oxy-2-nitrophenyl]methanol
CID 146342782
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate
CID 154605941

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol?
The IUPAC name of [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol (CID 135019688) is [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol.
What is the SMILES notation for [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol?
The canonical SMILES for [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol is Cc1ccc(OCCCOc2ccc([N+](=O)[O-])c(CO)c2)cc1.
What is the InChIKey of [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol?
The InChIKey is SSYXKEVYHORSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-13-3-5-15(6-4-13)22-9-2-10-23-16-7-8-17(18(20)21)14(11-16)12-19/h3-8,11,19H,2,9-10,12H2,1H3.
What are the key properties of [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol?
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol has a molecular weight of 317.34 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol is sourced from PubChem (CID 135019688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).