1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol

C17H15NO5 — CID 67067891

IUPAC1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
SMILESCOc1c(C(O)C#Cc2ccccc2)ccc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H15NO5/c1-22-16-13(9-10-14(18(20)21)17(16)23-2)15(19)11-8-12-6-4-3-5-7-12/h3-7,9-10,15,19H,1-2H3
InChIKeyLLJHRJDFBHBPTG-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.70
Rot. Bonds4

About 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol

1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol (PubChem CID 67067891) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
PubChem CID67067891
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
SMILESCOc1c(C(O)C#Cc2ccccc2)ccc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H15NO5/c1-22-16-13(9-10-14(18(20)21)17(16)23-2)15(19)11-8-12-6-4-3-5-7-12/h3-7,9-10,15,19H,1-2H3
InChIKeyLLJHRJDFBHBPTG-UHFFFAOYSA-N
XLogP2.70
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
1-(2-bromophenyl)-3-phenylprop-2-yn-1-ol
CID 11957893
(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
CID 101418679
1-methoxy-2-nitronaphthalene
CID 10899709
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
potassium 2-methoxy-3-nitrophenol
CID 67083613
2-methoxy-N,N-dimethyl-3-nitro-6-propan-2-ylbenzamide
CID 59675329
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
CID 154719623

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol?
The IUPAC name of 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol (CID 67067891) is 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol?
The canonical SMILES for 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol is COc1c(C(O)C#Cc2ccccc2)ccc([N+](=O)[O-])c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol?
The InChIKey is LLJHRJDFBHBPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-16-13(9-10-14(18(20)21)17(16)23-2)15(19)11-8-12-6-4-3-5-7-12/h3-7,9-10,15,19H,1-2H3.
What are the key properties of 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol?
1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol has a molecular weight of 313.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 67067891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).