(2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate

C17H7F5O2 — CID 91722079

IUPAC(2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc2ccccc12
InChIInChI=1S/C17H7F5O2/c18-11-12(19)14(21)16(15(22)13(11)20)24-17(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyVJEQRCMOOXFTRW-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.75
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate

(2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate (PubChem CID 91722079) has the molecular formula C17H7F5O2 and a molecular weight of 338.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate
PubChem CID91722079
Molecular FormulaC17H7F5O2
Molecular Weight338.23 g/mol
Exact Mass338.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc2ccccc12
InChIInChI=1S/C17H7F5O2/c18-11-12(19)14(21)16(15(22)13(11)20)24-17(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyVJEQRCMOOXFTRW-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Diphenyl phthalate
CID 6778
2-Naphthyl benzoate
CID 66734
4H-1-Benzopyran-4-one, 2-(1-naphthalenyl)-
CID 623335
Benzoic acid biphenyl-4-yl ester
CID 231743
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
1-Naphthalenol, 1-benzoate
CID 69086
2-Phenyl-3H-naphtho(2,1-b)pyran-3-one
CID 160984
4-Hydroxy-3-(1-naphthyl)coumarin
CID 54678442
2-Benzylbenzo[f]chromen-3-one
CID 10731937
Cyp1B1-IN-2
CID 137636500
2-(3,5-Difluorophenyl)benzo[h]chromen-4-one
CID 137647331

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate (CID 91722079) is (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc2ccccc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate?
The InChIKey is VJEQRCMOOXFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F5O2/c18-11-12(19)14(21)16(15(22)13(11)20)24-17(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate?
(2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate has a molecular weight of 338.23 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) naphthalene-1-carboxylate is sourced from PubChem (CID 91722079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).