3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one

C14H17ClNO5P — CID 11695905

IUPAC3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
SMILESCCOP(=O)(Oc1ccc2c(C)c(Cl)c(=O)oc2c1)N(C)C
InChIInChI=1S/C14H17ClNO5P/c1-5-19-22(18,16(3)4)21-10-6-7-11-9(2)13(15)14(17)20-12(11)8-10/h6-8H,5H2,1-4H3
InChIKeyLFDODTSSBGRUEA-UHFFFAOYSA-N
MW345.72 g/mol
LogP3.84
Rot. Bonds5

About 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one

3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one (PubChem CID 11695905) has the molecular formula C14H17ClNO5P and a molecular weight of 345.72 g/mol. Its IUPAC name is 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
PubChem CID11695905
Molecular FormulaC14H17ClNO5P
Molecular Weight345.72 g/mol
Exact Mass345.05
IUPAC Name3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
SMILESCCOP(=O)(Oc1ccc2c(C)c(Cl)c(=O)oc2c1)N(C)C
InChIInChI=1S/C14H17ClNO5P/c1-5-19-22(18,16(3)4)21-10-6-7-11-9(2)13(15)14(17)20-12(11)8-10/h6-8H,5H2,1-4H3
InChIKeyLFDODTSSBGRUEA-UHFFFAOYSA-N
XLogP3.84
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate
CID 20540
3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
CID 11688527
lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
CID 58283650
3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
CID 23936745
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 134111690
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
3-chloro-7-hydroxy-4-methylchromen-2-one;oxo(dipropoxy)phosphanium
CID 57348540
(2S)-N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 6724288
N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 3430617
3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11307
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one?
The IUPAC name of 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one (CID 11695905) is 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one?
The canonical SMILES for 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one is CCOP(=O)(Oc1ccc2c(C)c(Cl)c(=O)oc2c1)N(C)C.
What is the InChIKey of 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one?
The InChIKey is LFDODTSSBGRUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClNO5P/c1-5-19-22(18,16(3)4)21-10-6-7-11-9(2)13(15)14(17)20-12(11)8-10/h6-8H,5H2,1-4H3.
What are the key properties of 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one?
3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one has a molecular weight of 345.72 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 11695905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).