(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol

C16H17NO4 — CID 78933303

IUPAC(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO4/c1-2-16(18)13-5-9-15(10-6-13)21-11-12-3-7-14(8-4-12)17(19)20/h3-10,16,18H,2,11H2,1H3/t16-/m0/s1
InChIKeyRUMOSLPLKPQVNQ-INIZCTEOSA-N
MW287.32 g/mol
LogP3.62
Rot. Bonds6

About (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol

(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol (PubChem CID 78933303) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
PubChem CID78933303
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO4/c1-2-16(18)13-5-9-15(10-6-13)21-11-12-3-7-14(8-4-12)17(19)20/h3-10,16,18H,2,11H2,1H3/t16-/m0/s1
InChIKeyRUMOSLPLKPQVNQ-INIZCTEOSA-N
XLogP3.62
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-[(4-iodophenyl)methoxy]phenyl]propan-1-ol
CID 65476802
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
CID 71425965
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol?
The IUPAC name of (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol (CID 78933303) is (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol?
The canonical SMILES for (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol is CC[C@H](O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol?
The InChIKey is RUMOSLPLKPQVNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-16(18)13-5-9-15(10-6-13)21-11-12-3-7-14(8-4-12)17(19)20/h3-10,16,18H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol?
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol has a molecular weight of 287.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 78933303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).