CID 159227989

C16H16IO4PS — CID 159227989

IUPAC—
SMILESS=PI.[3H]Oc1cccc(CC(=O)c2ccc(OCOC)cc2)c1
InChIInChI=1S/C16H16O4.IPS/c1-19-11-20-15-7-5-13(6-8-15)16(18)10-12-3-2-4-14(17)9-12;1-2-3/h2-9,17H,10-11H2,1H3;/i/hT
InChIKeyKSNNJXKASGCDEO-MNYXATJNSA-N
MW464.25 g/mol
LogP4.54
Rot. Bonds7

About CID 159227989

CID 159227989 (PubChem CID 159227989) has the molecular formula C16H16IO4PS and a molecular weight of 464.25 g/mol.

Molecular Properties

Compound NameCID 159227989
PubChem CID159227989
Molecular FormulaC16H16IO4PS
Molecular Weight464.25 g/mol
Exact Mass463.96
IUPAC Name—
SMILESS=PI.[3H]Oc1cccc(CC(=O)c2ccc(OCOC)cc2)c1
InChIInChI=1S/C16H16O4.IPS/c1-19-11-20-15-7-5-13(6-8-15)16(18)10-12-3-2-4-14(17)9-12;1-2-3/h2-9,17H,10-11H2,1H3;/i/hT
InChIKeyKSNNJXKASGCDEO-MNYXATJNSA-N
XLogP4.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[4-[2-[3-(2-methoxyethoxy)phenyl]acetyl]phenyl] acetate
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1,4-bis(methoxymethoxy)benzene
CID 542643
[5-(methoxymethoxy)-2-(2-phenylacetyl)phenyl] benzoate
CID 21410801
2-hydroxy-1-[3-(methoxymethoxy)phenyl]ethanone
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2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 115736451
1-(methoxymethoxy)-3-(methoxymethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of CID 159227989?
The IUPAC name of CID 159227989 (CID 159227989) is not available.
What is the SMILES notation for CID 159227989?
The canonical SMILES for CID 159227989 is S=PI.[3H]Oc1cccc(CC(=O)c2ccc(OCOC)cc2)c1.
What is the InChIKey of CID 159227989?
The InChIKey is KSNNJXKASGCDEO-MNYXATJNSA-N. The full InChI is InChI=1S/C16H16O4.IPS/c1-19-11-20-15-7-5-13(6-8-15)16(18)10-12-3-2-4-14(17)9-12;1-2-3/h2-9,17H,10-11H2,1H3;/i/hT.
What are the key properties of CID 159227989?
CID 159227989 has a molecular weight of 464.25 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159227989 is sourced from PubChem (CID 159227989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).