1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone

C28H27F2NO2 — CID 89191569

IUPAC1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone
SMILESC=C(C/N=C(\C)c1cc(F)c(C(C)=O)cc1F)c1ccc(-c2ccccc2C)c(COC)c1
InChIInChI=1S/C28H27F2NO2/c1-17-8-6-7-9-23(17)24-11-10-21(12-22(24)16-33-5)18(2)15-31-19(3)25-13-28(30)26(20(4)32)14-27(25)29/h6-14H,2,15-16H2,1,3-5H3/b31-19+
InChIKeyYZMORAIKCGAIJI-ZCTHSVRISA-N
MW447.53 g/mol
LogP6.81
Rot. Bonds8

About 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone

1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone (PubChem CID 89191569) has the molecular formula C28H27F2NO2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone
PubChem CID89191569
Molecular FormulaC28H27F2NO2
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone
SMILESC=C(C/N=C(\C)c1cc(F)c(C(C)=O)cc1F)c1ccc(-c2ccccc2C)c(COC)c1
InChIInChI=1S/C28H27F2NO2/c1-17-8-6-7-9-23(17)24-11-10-21(12-22(24)16-33-5)18(2)15-31-19(3)25-13-28(30)26(20(4)32)14-27(25)29/h6-14H,2,15-16H2,1,3-5H3/b31-19+
InChIKeyYZMORAIKCGAIJI-ZCTHSVRISA-N
XLogP6.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone?
The IUPAC name of 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone (CID 89191569) is 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone.
What is the SMILES notation for 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone?
The canonical SMILES for 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone is C=C(C/N=C(\C)c1cc(F)c(C(C)=O)cc1F)c1ccc(-c2ccccc2C)c(COC)c1.
What is the InChIKey of 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone?
The InChIKey is YZMORAIKCGAIJI-ZCTHSVRISA-N. The full InChI is InChI=1S/C28H27F2NO2/c1-17-8-6-7-9-23(17)24-11-10-21(12-22(24)16-33-5)18(2)15-31-19(3)25-13-28(30)26(20(4)32)14-27(25)29/h6-14H,2,15-16H2,1,3-5H3/b31-19+.
What are the key properties of 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone?
1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone has a molecular weight of 447.53 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone is sourced from PubChem (CID 89191569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).