1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran

C21H21BrO — CID 144724092

IUPAC1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran
SMILESC=C(/C=C\C)c1ccc(Br)cc1.C=C1c2ccccc2OC1C
InChIInChI=1S/C11H11Br.C10H10O/c1-3-4-9(2)10-5-7-11(12)8-6-10;1-7-8(2)11-10-6-4-3-5-9(7)10/h3-8H,2H2,1H3;3-6,8H,1H2,2H3/b4-3-;
InChIKeyCYCCVXNUZSVYCU-LNKPDPKZSA-N
MW369.30 g/mol
LogP6.52
Rot. Bonds2

About 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran

1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran (PubChem CID 144724092) has the molecular formula C21H21BrO and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran.

Molecular Properties

Compound Name1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran
PubChem CID144724092
Molecular FormulaC21H21BrO
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran
SMILESC=C(/C=C\C)c1ccc(Br)cc1.C=C1c2ccccc2OC1C
InChIInChI=1S/C11H11Br.C10H10O/c1-3-4-9(2)10-5-7-11(12)8-6-10;1-7-8(2)11-10-6-4-3-5-9(7)10/h3-8H,2H2,1H3;3-6,8H,1H2,2H3/b4-3-;
InChIKeyCYCCVXNUZSVYCU-LNKPDPKZSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran?
The IUPAC name of 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran (CID 144724092) is 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran.
What is the SMILES notation for 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran?
The canonical SMILES for 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran is C=C(/C=C\C)c1ccc(Br)cc1.C=C1c2ccccc2OC1C.
What is the InChIKey of 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran?
The InChIKey is CYCCVXNUZSVYCU-LNKPDPKZSA-N. The full InChI is InChI=1S/C11H11Br.C10H10O/c1-3-4-9(2)10-5-7-11(12)8-6-10;1-7-8(2)11-10-6-4-3-5-9(7)10/h3-8H,2H2,1H3;3-6,8H,1H2,2H3/b4-3-;.
What are the key properties of 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran?
1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran has a molecular weight of 369.30 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene;2-methyl-3-methylidene-1-benzofuran is sourced from PubChem (CID 144724092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).