3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one

C14H17N2O4PS — CID 91129660

IUPAC3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one
SMILESCCOP(=S)(/N=N/C=C1COc2ccccc2C1=O)OCC
InChIInChI=1S/C14H17N2O4PS/c1-3-19-21(22,20-4-2)16-15-9-11-10-18-13-8-6-5-7-12(13)14(11)17/h5-9H,3-4,10H2,1-2H3/b11-9?,16-15+
InChIKeySNLBYYQBCOBYLE-MDYALCBESA-N
MW340.34 g/mol
LogP3.90
Rot. Bonds6

About 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one

3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one (PubChem CID 91129660) has the molecular formula C14H17N2O4PS and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one
PubChem CID91129660
Molecular FormulaC14H17N2O4PS
Molecular Weight340.34 g/mol
Exact Mass340.06
IUPAC Name3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one
SMILESCCOP(=S)(/N=N/C=C1COc2ccccc2C1=O)OCC
InChIInChI=1S/C14H17N2O4PS/c1-3-19-21(22,20-4-2)16-15-9-11-10-18-13-8-6-5-7-12(13)14(11)17/h5-9H,3-4,10H2,1-2H3/b11-9?,16-15+
InChIKeySNLBYYQBCOBYLE-MDYALCBESA-N
XLogP3.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428
(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one
CID 8861996
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
(3Z)-3-[(4-fluorophenyl)tellanylmethylidene]chromen-4-one
CID 134933237
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
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CID 915612
(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 12789550
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(3E)-3-(cyclohexylmethylidene)chromen-4-one
CID 135076028
2-[2-ethoxy-4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 2697354
2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile
CID 9030486
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461

Frequently Asked Questions

What is the IUPAC name of 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one?
The IUPAC name of 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one (CID 91129660) is 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one.
What is the SMILES notation for 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one?
The canonical SMILES for 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one is CCOP(=S)(/N=N/C=C1COc2ccccc2C1=O)OCC.
What is the InChIKey of 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one?
The InChIKey is SNLBYYQBCOBYLE-MDYALCBESA-N. The full InChI is InChI=1S/C14H17N2O4PS/c1-3-19-21(22,20-4-2)16-15-9-11-10-18-13-8-6-5-7-12(13)14(11)17/h5-9H,3-4,10H2,1-2H3/b11-9?,16-15+.
What are the key properties of 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one?
3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one has a molecular weight of 340.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one is sourced from PubChem (CID 91129660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).