methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate

C20H17F2NO3 — CID 123202304

IUPACmethyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C/C(=N\c2ccc(F)cc2F)CC1c1ccccc1
InChIInChI=1S/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,15,19H,10-11H2,1H3/b23-14-
InChIKeyNOGUKMRIMDBGPE-UCQKPKSFSA-N
MW357.36 g/mol
LogP3.97
Rot. Bonds3

About methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate

methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 123202304) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate
PubChem CID123202304
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C/C(=N\c2ccc(F)cc2F)CC1c1ccccc1
InChIInChI=1S/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,15,19H,10-11H2,1H3/b23-14-
InChIKeyNOGUKMRIMDBGPE-UCQKPKSFSA-N
XLogP3.97
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate (CID 123202304) is methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate is COC(=O)C1C(=O)C/C(=N\c2ccc(F)cc2F)CC1c1ccccc1.
What is the InChIKey of methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is NOGUKMRIMDBGPE-UCQKPKSFSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,15,19H,10-11H2,1H3/b23-14-.
What are the key properties of methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate?
methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 123202304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).