[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate

C23H18F4O2 — CID 139855369

IUPAC[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
SMILESC/C=C/CCc1ccc(C(=O)Oc2ccc3c(F)c(C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C23H18F4O2/c1-2-3-4-5-15-6-8-16(9-7-15)22(28)29-18-11-12-19-17(14-18)10-13-20(21(19)24)23(25,26)27/h2-3,6-14H,4-5H2,1H3/b3-2+
InChIKeyBRSVGIFOBYERGV-NSCUHMNNSA-N
MW402.39 g/mol
LogP6.73
Rot. Bonds5

About [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate

[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate (PubChem CID 139855369) has the molecular formula C23H18F4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate.

Molecular Properties

Compound Name[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
PubChem CID139855369
Molecular FormulaC23H18F4O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
SMILESC/C=C/CCc1ccc(C(=O)Oc2ccc3c(F)c(C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C23H18F4O2/c1-2-3-4-5-15-6-8-16(9-7-15)22(28)29-18-11-12-19-17(14-18)10-13-20(21(19)24)23(25,26)27/h2-3,6-14H,4-5H2,1H3/b3-2+
InChIKeyBRSVGIFOBYERGV-NSCUHMNNSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
CID 139856096
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856122
[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
CID 139856179
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
CID 139853957
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate?
The IUPAC name of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate (CID 139855369) is [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate.
What is the SMILES notation for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate?
The canonical SMILES for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate is C/C=C/CCc1ccc(C(=O)Oc2ccc3c(F)c(C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate?
The InChIKey is BRSVGIFOBYERGV-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H18F4O2/c1-2-3-4-5-15-6-8-16(9-7-15)22(28)29-18-11-12-19-17(14-18)10-13-20(21(19)24)23(25,26)27/h2-3,6-14H,4-5H2,1H3/b3-2+.
What are the key properties of [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate?
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate has a molecular weight of 402.39 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate is sourced from PubChem (CID 139855369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).