methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate

C22H25BrN2O5 — CID 108757356

IUPACmethyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)c1C#N
InChIInChI=1S/C22H25BrN2O5/c1-13-19(21(27)28-5)15(12-24)20(30-13)25-18(26)7-6-10-29-17-9-8-14(11-16(17)23)22(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,25,26)
InChIKeyBZQQCHDJJNIJJT-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.10
Rot. Bonds7

About methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate

methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate (PubChem CID 108757356) has the molecular formula C22H25BrN2O5 and a molecular weight of 477.36 g/mol. Its IUPAC name is methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
PubChem CID108757356
Molecular FormulaC22H25BrN2O5
Molecular Weight477.36 g/mol
Exact Mass476.09
IUPAC Namemethyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)c1C#N
InChIInChI=1S/C22H25BrN2O5/c1-13-19(21(27)28-5)15(12-24)20(30-13)25-18(26)7-6-10-29-17-9-8-14(11-16(17)23)22(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,25,26)
InChIKeyBZQQCHDJJNIJJT-UHFFFAOYSA-N
XLogP5.10
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
methyl 5-[3-(2-chlorophenoxy)propanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108802316
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
CID 108733987
methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
CID 108757238
4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 19202115
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19202223

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate (CID 108757356) is methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)c1C#N.
What is the InChIKey of methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate?
The InChIKey is BZQQCHDJJNIJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5/c1-13-19(21(27)28-5)15(12-24)20(30-13)25-18(26)7-6-10-29-17-9-8-14(11-16(17)23)22(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,25,26).
What are the key properties of methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate?
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate has a molecular weight of 477.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).