[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate

C27H15F6NO3 — CID 5379254

IUPAC[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate
SMILESO=C(O/C(=N\C(=C/C(=O)C(F)(F)F)C(F)(F)F)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C27H15F6NO3/c28-26(29,30)22(15-23(35)27(31,32)33)34-24(20-11-9-16-5-1-3-7-18(16)13-20)37-25(36)21-12-10-17-6-2-4-8-19(17)14-21/h1-15H/b22-15-,34-24-
InChIKeyJBPQKZRWOVVFQS-HSVUSBDBSA-N
MW515.41 g/mol
LogP7.17
Rot. Bonds4

About [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate

[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate (PubChem CID 5379254) has the molecular formula C27H15F6NO3 and a molecular weight of 515.41 g/mol. Its IUPAC name is [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate
PubChem CID5379254
Molecular FormulaC27H15F6NO3
Molecular Weight515.41 g/mol
Exact Mass515.10
IUPAC Name[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate
SMILESO=C(O/C(=N\C(=C/C(=O)C(F)(F)F)C(F)(F)F)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C27H15F6NO3/c28-26(29,30)22(15-23(35)27(31,32)33)34-24(20-11-9-16-5-1-3-7-18(16)13-20)37-25(36)21-12-10-17-6-2-4-8-19(17)14-21/h1-15H/b22-15-,34-24-
InChIKeyJBPQKZRWOVVFQS-HSVUSBDBSA-N
XLogP7.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(anthracen-9-ylmethylidene)-2-(2-fluorophenyl)-1,3-oxazol-5(4H)-one
CID 7028544
Benzoic anhydride mono-[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)imine
CID 5369685
methyl 4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate
CID 46222387
Methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-1-naphthalenecarboxylate
CID 46222620
methyl 4-[5-(3,4-difluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 68026394
methyl 4-[5-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 68026397
methyl 4-[5-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 68026400
Methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluoro-1-oxo-2-buten-1-yl]-1-naphthalenecarboxylate
CID 75153691
methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 87169590
methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 87169593
methyl 4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 87170504
methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 88562094

Frequently Asked Questions

What is the IUPAC name of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate?
The IUPAC name of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate (CID 5379254) is [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate.
What is the SMILES notation for [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate?
The canonical SMILES for [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate is O=C(O/C(=N\C(=C/C(=O)C(F)(F)F)C(F)(F)F)c1ccc2ccccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate?
The InChIKey is JBPQKZRWOVVFQS-HSVUSBDBSA-N. The full InChI is InChI=1S/C27H15F6NO3/c28-26(29,30)22(15-23(35)27(31,32)33)34-24(20-11-9-16-5-1-3-7-18(16)13-20)37-25(36)21-12-10-17-6-2-4-8-19(17)14-21/h1-15H/b22-15-,34-24-.
What are the key properties of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate?
[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate has a molecular weight of 515.41 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-naphthalen-2-ylcarbonimidoyl] naphthalene-2-carboxylate is sourced from PubChem (CID 5379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).