(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile

C20H19NO — CID 124636697

IUPAC(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@H](CC#N)c1ccc(OCc2ccccc2C)cc1
InChIInChI=1S/C20H19NO/c1-3-6-17(13-14-21)18-9-11-20(12-10-18)22-15-19-8-5-4-7-16(19)2/h4-5,7-12,17H,13,15H2,1-2H3/t17-/m1/s1
InChIKeyQPULLHNNTBZNCP-QGZVFWFLSA-N
MW289.38 g/mol
LogP4.59
Rot. Bonds5

About (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile

(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile (PubChem CID 124636697) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile.

Molecular Properties

Compound Name(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile
PubChem CID124636697
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@H](CC#N)c1ccc(OCc2ccccc2C)cc1
InChIInChI=1S/C20H19NO/c1-3-6-17(13-14-21)18-9-11-20(12-10-18)22-15-19-8-5-4-7-16(19)2/h4-5,7-12,17H,13,15H2,1-2H3/t17-/m1/s1
InChIKeyQPULLHNNTBZNCP-QGZVFWFLSA-N
XLogP4.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile (CID 124636697) is (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile is CC#C[C@H](CC#N)c1ccc(OCc2ccccc2C)cc1.
What is the InChIKey of (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is QPULLHNNTBZNCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19NO/c1-3-6-17(13-14-21)18-9-11-20(12-10-18)22-15-19-8-5-4-7-16(19)2/h4-5,7-12,17H,13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile?
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 289.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 124636697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).