methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate

C25H26BrNO5 — CID 4918800

IUPACmethyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C2c3cc(Br)ccc3OC(=O)C2C(=O)Nc2ccc(C)cc2)CCCCC1
InChIInChI=1S/C25H26BrNO5/c1-15-6-9-17(10-7-15)27-22(28)20-21(25(24(30)31-2)12-4-3-5-13-25)18-14-16(26)8-11-19(18)32-23(20)29/h6-11,14,20-21H,3-5,12-13H2,1-2H3,(H,27,28)
InChIKeyIPYNTEYSDJYJDG-UHFFFAOYSA-N
MW500.39 g/mol
LogP5.14
Rot. Bonds4

About methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate

methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate (PubChem CID 4918800) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
PubChem CID4918800
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Namemethyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C2c3cc(Br)ccc3OC(=O)C2C(=O)Nc2ccc(C)cc2)CCCCC1
InChIInChI=1S/C25H26BrNO5/c1-15-6-9-17(10-7-15)27-22(28)20-21(25(24(30)31-2)12-4-3-5-13-25)18-14-16(26)8-11-19(18)32-23(20)29/h6-11,14,20-21H,3-5,12-13H2,1-2H3,(H,27,28)
InChIKeyIPYNTEYSDJYJDG-UHFFFAOYSA-N
XLogP5.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate (CID 4918800) is methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate is COC(=O)C1(C2c3cc(Br)ccc3OC(=O)C2C(=O)Nc2ccc(C)cc2)CCCCC1.
What is the InChIKey of methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
The InChIKey is IPYNTEYSDJYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-15-6-9-17(10-7-15)27-22(28)20-21(25(24(30)31-2)12-4-3-5-13-25)18-14-16(26)8-11-19(18)32-23(20)29/h6-11,14,20-21H,3-5,12-13H2,1-2H3,(H,27,28).
What are the key properties of methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate?
methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate has a molecular weight of 500.39 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-bromo-3-[(4-methylphenyl)carbamoyl]-2-oxo-3,4-dihydrochromen-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 4918800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).