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

C22H23BrO2 — CID 101430379

IUPAC3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one
SMILESCCCC/C=C(\CBr)C1=C(C)C(=O)OC1c1cccc2ccccc12
InChIInChI=1S/C22H23BrO2/c1-3-4-5-10-17(14-23)20-15(2)22(24)25-21(20)19-13-8-11-16-9-6-7-12-18(16)19/h6-13,21H,3-5,14H2,1-2H3/b17-10+
InChIKeyUANSJGUNJQTHQI-LICLKQGHSA-N
MW399.33 g/mol
LogP6.27
Rot. Bonds6

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

3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one (PubChem CID 101430379) has the molecular formula C22H23BrO2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one.

Molecular Properties

Compound Name3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one
PubChem CID101430379
Molecular FormulaC22H23BrO2
Molecular Weight399.33 g/mol
Exact Mass398.09
IUPAC Name3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one
SMILESCCCC/C=C(\CBr)C1=C(C)C(=O)OC1c1cccc2ccccc12
InChIInChI=1S/C22H23BrO2/c1-3-4-5-10-17(14-23)20-15(2)22(24)25-21(20)19-13-8-11-16-9-6-7-12-18(16)19/h6-13,21H,3-5,14H2,1-2H3/b17-10+
InChIKeyUANSJGUNJQTHQI-LICLKQGHSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 56.27
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-methyl-2-naphthalen-1-yl-2H-furan-5-one?
The IUPAC name of 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one (CID 101430379) is 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one.
What is the SMILES notation for 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one?
The canonical SMILES for 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one is CCCC/C=C(\CBr)C1=C(C)C(=O)OC1c1cccc2ccccc12.
What is the InChIKey of 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one?
The InChIKey is UANSJGUNJQTHQI-LICLKQGHSA-N. The full InChI is InChI=1S/C22H23BrO2/c1-3-4-5-10-17(14-23)20-15(2)22(24)25-21(20)19-13-8-11-16-9-6-7-12-18(16)19/h6-13,21H,3-5,14H2,1-2H3/b17-10+.
What are the key properties of 3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one?
3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one has a molecular weight of 399.33 g/mol, XLogP of 6.27, 6 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-methyl-2-naphthalen-1-yl-2H-furan-5-one is sourced from PubChem (CID 101430379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).