[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate

C26H15F4NO2 — CID 138468499

IUPAC[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)ccc4c3)nc2)cc1
InChIInChI=1S/C26H15F4NO2/c1-16-2-4-18(5-3-16)25(32)33-21-9-11-23(31-15-21)20-8-10-22-19(14-20)7-6-17(24(22)27)12-13-26(28,29)30/h2-11,14-15H,1H3
InChIKeyQMZMKBVSFOEUFX-UHFFFAOYSA-N
MW449.40 g/mol
LogP6.48
Rot. Bonds3

About [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate

[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate (PubChem CID 138468499) has the molecular formula C26H15F4NO2 and a molecular weight of 449.40 g/mol. Its IUPAC name is [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate
PubChem CID138468499
Molecular FormulaC26H15F4NO2
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC Name[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)ccc4c3)nc2)cc1
InChIInChI=1S/C26H15F4NO2/c1-16-2-4-18(5-3-16)25(32)33-21-9-11-23(31-15-21)20-8-10-22-19(14-20)7-6-17(24(22)27)12-13-26(28,29)30/h2-11,14-15H,1H3
InChIKeyQMZMKBVSFOEUFX-UHFFFAOYSA-N
XLogP6.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate
CID 138458785
(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
CID 145389448
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
CID 126638838
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone
CID 141395565
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(4-cyano-3-methylphenyl) 4-methylbenzoate
CID 145215466
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
CID 1115480

Frequently Asked Questions

What is the IUPAC name of [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate?
The IUPAC name of [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate (CID 138468499) is [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate.
What is the SMILES notation for [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate?
The canonical SMILES for [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)ccc4c3)nc2)cc1.
What is the InChIKey of [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate?
The InChIKey is QMZMKBVSFOEUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4NO2/c1-16-2-4-18(5-3-16)25(32)33-21-9-11-23(31-15-21)20-8-10-22-19(14-20)7-6-17(24(22)27)12-13-26(28,29)30/h2-11,14-15H,1H3.
What are the key properties of [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate?
[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate has a molecular weight of 449.40 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate is sourced from PubChem (CID 138468499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).