3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one

C21H26BrClO2 — CID 101430378

IUPAC3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one
SMILESCCCC/C=C(\CBr)C1=C(CCCC)C(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C21H26BrClO2/c1-3-5-7-8-16(14-22)19-18(9-6-4-2)21(24)25-20(19)15-10-12-17(23)13-11-15/h8,10-13,20H,3-7,9,14H2,1-2H3/b16-8+
InChIKeyGVPJERHJHRMUAO-LZYBPNLTSA-N
MW425.79 g/mol
LogP6.94
Rot. Bonds9

About 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one

3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one (PubChem CID 101430378) has the molecular formula C21H26BrClO2 and a molecular weight of 425.79 g/mol. Its IUPAC name is 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one
PubChem CID101430378
Molecular FormulaC21H26BrClO2
Molecular Weight425.79 g/mol
Exact Mass424.08
IUPAC Name3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one
SMILESCCCC/C=C(\CBr)C1=C(CCCC)C(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C21H26BrClO2/c1-3-5-7-8-16(14-22)19-18(9-6-4-2)21(24)25-20(19)15-10-12-17(23)13-11-15/h8,10-13,20H,3-7,9,14H2,1-2H3/b16-8+
InChIKeyGVPJERHJHRMUAO-LZYBPNLTSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one?
The IUPAC name of 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one (CID 101430378) is 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one?
The canonical SMILES for 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one is CCCC/C=C(\CBr)C1=C(CCCC)C(=O)OC1c1ccc(Cl)cc1.
What is the InChIKey of 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one?
The InChIKey is GVPJERHJHRMUAO-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H26BrClO2/c1-3-5-7-8-16(14-22)19-18(9-6-4-2)21(24)25-20(19)15-10-12-17(23)13-11-15/h8,10-13,20H,3-7,9,14H2,1-2H3/b16-8+.
What are the key properties of 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one?
3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one has a molecular weight of 425.79 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-bromohept-2-en-2-yl]-4-butyl-2-(4-chlorophenyl)-2H-furan-5-one is sourced from PubChem (CID 101430378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).