3-(4-nitrophenyl)-1-phenylbutane-1,3-diol

C16H17NO4 — CID 70228127

IUPAC3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
SMILESCC(O)(CC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO4/c1-16(19,11-15(18)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,15,18-19H,11H2,1H3
InChIKeyIFYNBTBRCSBJLZ-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.93
Rot. Bonds5

About 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol

3-(4-nitrophenyl)-1-phenylbutane-1,3-diol (PubChem CID 70228127) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
PubChem CID70228127
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
SMILESCC(O)(CC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO4/c1-16(19,11-15(18)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,15,18-19H,11H2,1H3
InChIKeyIFYNBTBRCSBJLZ-UHFFFAOYSA-N
XLogP2.93
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
CID 62373997
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
2-(3,5-dinitrophenyl)-1-phenylethanol
CID 88671107
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
2-[(4-nitrophenyl)methylideneamino]-1-phenylethanol
CID 5252818
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol?
The IUPAC name of 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol (CID 70228127) is 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol.
What is the SMILES notation for 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol?
The canonical SMILES for 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol is CC(O)(CC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol?
The InChIKey is IFYNBTBRCSBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(19,11-15(18)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,15,18-19H,11H2,1H3.
What are the key properties of 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol?
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol has a molecular weight of 287.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-phenylbutane-1,3-diol is sourced from PubChem (CID 70228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).