phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate

C21H23NO2 — CID 175346154

IUPACphenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate
SMILES[H]/N=C(/c1cc(C)ccc1C(=O)Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H23NO2/c1-15-12-13-18(21(23)24-17-10-6-3-7-11-17)19(14-15)20(22)16-8-4-2-5-9-16/h3,6-7,10-14,16,22H,2,4-5,8-9H2,1H3/b22-20+
InChIKeyDHGXVFOOEWOSKV-LSDHQDQOSA-N
MW321.42 g/mol
LogP5.16
Rot. Bonds4

About phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate

phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate (PubChem CID 175346154) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate.

Molecular Properties

Compound Namephenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate
PubChem CID175346154
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namephenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate
SMILES[H]/N=C(/c1cc(C)ccc1C(=O)Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H23NO2/c1-15-12-13-18(21(23)24-17-10-6-3-7-11-17)19(14-15)20(22)16-8-4-2-5-9-16/h3,6-7,10-14,16,22H,2,4-5,8-9H2,1H3/b22-20+
InChIKeyDHGXVFOOEWOSKV-LSDHQDQOSA-N
XLogP5.16
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
cyclohexyl-[5-methyl-1-(4-methylphenyl)-2-phenylpyrrol-3-yl]methanimine
CID 10570277
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
hydron;phenyl cycloheptanecarboxylate
CID 174768034
cycloheptyl-(2-fluoro-4-methylphenyl)methanone
CID 115794872
phenyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 89405536
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid
CID 59935715
1-cyclohexylethanone;ethane;2-methylnaphthalene
CID 143467241
phenyl 2,6-dimethylquinoline-4-carboxylate
CID 18076219
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate?
The IUPAC name of phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate (CID 175346154) is phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate.
What is the SMILES notation for phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate?
The canonical SMILES for phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate is [H]/N=C(/c1cc(C)ccc1C(=O)Oc1ccccc1)C1CCCCC1.
What is the InChIKey of phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate?
The InChIKey is DHGXVFOOEWOSKV-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-12-13-18(21(23)24-17-10-6-3-7-11-17)19(14-15)20(22)16-8-4-2-5-9-16/h3,6-7,10-14,16,22H,2,4-5,8-9H2,1H3/b22-20+.
What are the key properties of phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate?
phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate has a molecular weight of 321.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(cyclohexanecarboximidoyl)-4-methylbenzoate is sourced from PubChem (CID 175346154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).