1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol

C23H15NO3 — CID 12014341

IUPAC1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccccc2C(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15NO3/c25-23(17-13-18-6-2-1-3-7-18)22-9-5-4-8-20(22)14-10-19-11-15-21(16-12-19)24(26)27/h1-9,11-12,15-16,23,25H
InChIKeyOTZUUUGYIUWQFV-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.08
Rot. Bonds2

About 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol

1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol (PubChem CID 12014341) has the molecular formula C23H15NO3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol
PubChem CID12014341
Molecular FormulaC23H15NO3
Molecular Weight353.38 g/mol
Exact Mass353.11
IUPAC Name1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccccc2C(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15NO3/c25-23(17-13-18-6-2-1-3-7-18)22-9-5-4-8-20(22)14-10-19-11-15-21(16-12-19)24(26)27/h1-9,11-12,15-16,23,25H
InChIKeyOTZUUUGYIUWQFV-UHFFFAOYSA-N
XLogP4.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(2-bromophenyl)-3-phenylprop-2-yn-1-ol
CID 11957893
1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]-5-phenylpenta-2,4-diyn-1-ol
CID 139262695
1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
CID 67067891
(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
CID 101418679
1-[2-[2-(4-fluorophenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-ol
CID 71566924
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
azane;nitrobenzene
CID 23197461
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol?
The IUPAC name of 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol (CID 12014341) is 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol?
The canonical SMILES for 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol is O=[N+]([O-])c1ccc(C#Cc2ccccc2C(O)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol?
The InChIKey is OTZUUUGYIUWQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3/c25-23(17-13-18-6-2-1-3-7-18)22-9-5-4-8-20(22)14-10-19-11-15-21(16-12-19)24(26)27/h1-9,11-12,15-16,23,25H.
What are the key properties of 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol?
1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol has a molecular weight of 353.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 12014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).