4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide

C38H34BrO4P — CID 174174968

IUPAC4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide
SMILESCOc1c(O)ccc2c(=O)c(-c3ccc(CCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)coc12.[Br-]
InChIInChI=1S/C38H33O4P.BrH/c1-41-38-35(39)25-24-33-36(40)34(27-42-37(33)38)29-22-20-28(21-23-29)13-11-12-26-43(30-14-5-2-6-15-30,31-16-7-3-8-17-31)32-18-9-4-10-19-32;/h2-10,14-25,27H,11-13,26H2,1H3;1H
InChIKeySKDSBJQZIHKJHU-UHFFFAOYSA-N
MW665.56 g/mol
LogP4.49
Rot. Bonds10

About 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide

4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide (PubChem CID 174174968) has the molecular formula C38H34BrO4P and a molecular weight of 665.56 g/mol. Its IUPAC name is 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide
PubChem CID174174968
Molecular FormulaC38H34BrO4P
Molecular Weight665.56 g/mol
Exact Mass664.14
IUPAC Name4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide
SMILESCOc1c(O)ccc2c(=O)c(-c3ccc(CCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)coc12.[Br-]
InChIInChI=1S/C38H33O4P.BrH/c1-41-38-35(39)25-24-33-36(40)34(27-42-37(33)38)29-22-20-28(21-23-29)13-11-12-26-43(30-14-5-2-6-15-30,31-16-7-3-8-17-31)32-18-9-4-10-19-32;/h2-10,14-25,27H,11-13,26H2,1H3;1H
InChIKeySKDSBJQZIHKJHU-UHFFFAOYSA-N
XLogP4.49
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide?
The IUPAC name of 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide (CID 174174968) is 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide.
What is the SMILES notation for 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide?
The canonical SMILES for 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide is COc1c(O)ccc2c(=O)c(-c3ccc(CCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)coc12.[Br-].
What is the InChIKey of 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide?
The InChIKey is SKDSBJQZIHKJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33O4P.BrH/c1-41-38-35(39)25-24-33-36(40)34(27-42-37(33)38)29-22-20-28(21-23-29)13-11-12-26-43(30-14-5-2-6-15-30,31-16-7-3-8-17-31)32-18-9-4-10-19-32;/h2-10,14-25,27H,11-13,26H2,1H3;1H.
What are the key properties of 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide?
4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide has a molecular weight of 665.56 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide is sourced from PubChem (CID 174174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).