1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide

C29H29BrO5 — CID 88700930

IUPAC1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide
SMILESCc1cc(C2(c3cc(C)c(O)cc3C(C)C)OC(=O)c3c(C(=O)Br)cccc32)c(C(C)C)cc1O
InChIInChI=1S/C29H29BrO5/c1-14(2)19-12-24(31)16(5)10-22(19)29(23-11-17(6)25(32)13-20(23)15(3)4)21-9-7-8-18(27(30)33)26(21)28(34)35-29/h7-15,31-32H,1-6H3
InChIKeyPLSADOWVXNOCPF-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.96
Rot. Bonds5

About 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide

1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide (PubChem CID 88700930) has the molecular formula C29H29BrO5 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide.

Molecular Properties

Compound Name1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide
PubChem CID88700930
Molecular FormulaC29H29BrO5
Molecular Weight537.45 g/mol
Exact Mass536.12
IUPAC Name1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide
SMILESCc1cc(C2(c3cc(C)c(O)cc3C(C)C)OC(=O)c3c(C(=O)Br)cccc32)c(C(C)C)cc1O
InChIInChI=1S/C29H29BrO5/c1-14(2)19-12-24(31)16(5)10-22(19)29(23-11-17(6)25(32)13-20(23)15(3)4)21-9-7-8-18(27(30)33)26(21)28(34)35-29/h7-15,31-32H,1-6H3
InChIKeyPLSADOWVXNOCPF-UHFFFAOYSA-N
XLogP6.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide?
The IUPAC name of 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide (CID 88700930) is 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide.
What is the SMILES notation for 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide?
The canonical SMILES for 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide is Cc1cc(C2(c3cc(C)c(O)cc3C(C)C)OC(=O)c3c(C(=O)Br)cccc32)c(C(C)C)cc1O.
What is the InChIKey of 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide?
The InChIKey is PLSADOWVXNOCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrO5/c1-14(2)19-12-24(31)16(5)10-22(19)29(23-11-17(6)25(32)13-20(23)15(3)4)21-9-7-8-18(27(30)33)26(21)28(34)35-29/h7-15,31-32H,1-6H3.
What are the key properties of 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide?
1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide has a molecular weight of 537.45 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-4-carbonyl bromide is sourced from PubChem (CID 88700930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).