ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate

C19H25O7PS — CID 134111690

IUPACethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCCOC(=O)C(C)c1c(C)c2ccc(OP(=S)(OCC)OCC)cc2oc1=O
InChIInChI=1S/C19H25O7PS/c1-6-22-18(20)13(5)17-12(4)15-10-9-14(11-16(15)25-19(17)21)26-27(28,23-7-2)24-8-3/h9-11,13H,6-8H2,1-5H3
InChIKeyWHENKESFPCYCGF-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.44
Rot. Bonds9

About ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate

ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 134111690) has the molecular formula C19H25O7PS and a molecular weight of 428.44 g/mol. Its IUPAC name is ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID134111690
Molecular FormulaC19H25O7PS
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Nameethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCCOC(=O)C(C)c1c(C)c2ccc(OP(=S)(OCC)OCC)cc2oc1=O
InChIInChI=1S/C19H25O7PS/c1-6-22-18(20)13(5)17-12(4)15-10-9-14(11-16(15)25-19(17)21)26-27(28,23-7-2)24-8-3/h9-11,13H,6-8H2,1-5H3
InChIKeyWHENKESFPCYCGF-UHFFFAOYSA-N
XLogP4.44
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11307
7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
CID 89157265
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
CID 11695905
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 134111690) is ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate is CCOC(=O)C(C)c1c(C)c2ccc(OP(=S)(OCC)OCC)cc2oc1=O.
What is the InChIKey of ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is WHENKESFPCYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O7PS/c1-6-22-18(20)13(5)17-12(4)15-10-9-14(11-16(15)25-19(17)21)26-27(28,23-7-2)24-8-3/h9-11,13H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate?
ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 428.44 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 134111690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).