1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene

C19H13F3O2 — CID 144581648

IUPAC1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
SMILESCOc1ccc(C#CCC#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H13F3O2/c1-23-17-11-7-15(8-12-17)5-3-2-4-6-16-9-13-18(14-10-16)24-19(20,21)22/h7-14H,2H2,1H3
InChIKeyWMJOCTYEPPKEGX-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.39
Rot. Bonds2

About 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene

1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene (PubChem CID 144581648) has the molecular formula C19H13F3O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
PubChem CID144581648
Molecular FormulaC19H13F3O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
SMILESCOc1ccc(C#CCC#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H13F3O2/c1-23-17-11-7-15(8-12-17)5-3-2-4-6-16-9-13-18(14-10-16)24-19(20,21)22/h7-14H,2H2,1H3
InChIKeyWMJOCTYEPPKEGX-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
CID 171063269
CID 171063269
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
1-(1-bromo-1,2,2,2-tetrafluoroethoxy)-4-methoxybenzene
CID 155895177
1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
CID 106226249
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene?
The IUPAC name of 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene (CID 144581648) is 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene.
What is the SMILES notation for 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene?
The canonical SMILES for 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene is COc1ccc(C#CCC#Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene?
The InChIKey is WMJOCTYEPPKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O2/c1-23-17-11-7-15(8-12-17)5-3-2-4-6-16-9-13-18(14-10-16)24-19(20,21)22/h7-14H,2H2,1H3.
What are the key properties of 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene?
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene has a molecular weight of 330.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene is sourced from PubChem (CID 144581648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).