4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one

C42H38IO5P — CID 169245420

IUPAC4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one
SMILESO=c1ccc2c(OCCCCOc3ccc(CCCP(I)(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccoc3cc2o1
InChIInChI=1S/C42H38IO5P/c43-49(34-14-4-1-5-15-34,35-16-6-2-7-17-35,36-18-8-3-9-19-36)30-12-13-32-20-22-33(23-21-32)45-27-10-11-28-47-42-37-24-25-41(44)48-40(37)31-39-38(42)26-29-46-39/h1-9,14-26,29,31H,10-13,27-28,30H2
InChIKeyRFFXYKYNPBWMHF-UHFFFAOYSA-N
MW780.64 g/mol
LogP9.59
Rot. Bonds14

About 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one

4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one (PubChem CID 169245420) has the molecular formula C42H38IO5P and a molecular weight of 780.64 g/mol. Its IUPAC name is 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one
PubChem CID169245420
Molecular FormulaC42H38IO5P
Molecular Weight780.64 g/mol
Exact Mass780.15
IUPAC Name4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one
SMILESO=c1ccc2c(OCCCCOc3ccc(CCCP(I)(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccoc3cc2o1
InChIInChI=1S/C42H38IO5P/c43-49(34-14-4-1-5-15-34,35-16-6-2-7-17-35,36-18-8-3-9-19-36)30-12-13-32-20-22-33(23-21-32)45-27-10-11-28-47-42-37-24-25-41(44)48-40(37)31-39-38(42)26-29-46-39/h1-9,14-26,29,31H,10-13,27-28,30H2
InChIKeyRFFXYKYNPBWMHF-UHFFFAOYSA-N
XLogP9.59
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.64
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one with MolForge

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Related Compounds

4-[5-(4-phenoxyphenoxy)pentoxy]furo[3,2-g]chromen-7-one
CID 11669703
4-[3-(4-fluorophenoxy)propoxy]furo[3,2-g]chromen-7-one
CID 11717338
4-propoxyfuro[3,2-g]chromen-7-one
CID 86101667
4-(3-oxo-4-phenylbutoxy)furo[3,2-g]chromen-7-one
CID 11588292
4-pent-4-ynoxyfuro[3,2-g]chromen-7-one
CID 11659029
8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione
CID 42631476
diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride
CID 5458787
4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one
CID 89168174
4-[(Z)-but-2-enoxy]furo[3,2-g]chromen-7-one
CID 142092085
ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one
CID 143214032
6-(2-phenylethoxy)chromen-4-one
CID 57379747
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one (CID 169245420) is 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one is O=c1ccc2c(OCCCCOc3ccc(CCCP(I)(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccoc3cc2o1.
What is the InChIKey of 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one?
The InChIKey is RFFXYKYNPBWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38IO5P/c43-49(34-14-4-1-5-15-34,35-16-6-2-7-17-35,36-18-8-3-9-19-36)30-12-13-32-20-22-33(23-21-32)45-27-10-11-28-47-42-37-24-25-41(44)48-40(37)31-39-38(42)26-29-46-39/h1-9,14-26,29,31H,10-13,27-28,30H2.
What are the key properties of 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one?
4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one has a molecular weight of 780.64 g/mol, XLogP of 9.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-[iodo(triphenyl)-λ5-phosphanyl]propyl]phenoxy]butoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 169245420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).