[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid

C19H9F5NO5P — CID 169170507

IUPAC[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid
SMILESN#Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc2cc(CP(=O)(O)O)ccc12
InChIInChI=1S/C19H9F5NO5P/c20-13-14(21)16(23)18(17(24)15(13)22)30-19(26)10-4-9-3-8(7-31(27,28)29)1-2-12(9)11(5-10)6-25/h1-5H,7H2,(H2,27,28,29)
InChIKeyKRVVPKJWZXZPKI-UHFFFAOYSA-N
MW457.25 g/mol
LogP4.30
Rot. Bonds4

About [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid

[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid (PubChem CID 169170507) has the molecular formula C19H9F5NO5P and a molecular weight of 457.25 g/mol. Its IUPAC name is [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid
PubChem CID169170507
Molecular FormulaC19H9F5NO5P
Molecular Weight457.25 g/mol
Exact Mass457.01
IUPAC Name[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid
SMILESN#Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc2cc(CP(=O)(O)O)ccc12
InChIInChI=1S/C19H9F5NO5P/c20-13-14(21)16(23)18(17(24)15(13)22)30-19(26)10-4-9-3-8(7-31(27,28)29)1-2-12(9)11(5-10)6-25/h1-5H,7H2,(H2,27,28,29)
InChIKeyKRVVPKJWZXZPKI-UHFFFAOYSA-N
XLogP4.30
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid?
The IUPAC name of [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid (CID 169170507) is [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid.
What is the SMILES notation for [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid?
The canonical SMILES for [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid is N#Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc2cc(CP(=O)(O)O)ccc12.
What is the InChIKey of [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid?
The InChIKey is KRVVPKJWZXZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F5NO5P/c20-13-14(21)16(23)18(17(24)15(13)22)30-19(26)10-4-9-3-8(7-31(27,28)29)1-2-12(9)11(5-10)6-25/h1-5H,7H2,(H2,27,28,29).
What are the key properties of [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid?
[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid has a molecular weight of 457.25 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid is sourced from PubChem (CID 169170507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).