methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate

C20H20O8P- — CID 59838323

IUPACmethyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate
SMILESCOc1cc(C(=O)C2=Cc3cccc(OP(C)(=O)[O-])c3OC2)cc(OC)c1OC
InChIInChI=1S/C20H21O8P/c1-24-16-9-13(10-17(25-2)20(16)26-3)18(21)14-8-12-6-5-7-15(19(12)27-11-14)28-29(4,22)23/h5-10H,11H2,1-4H3,(H,22,23)/p-1
InChIKeyMKOOMVNYYWWTCP-UHFFFAOYSA-M
MW419.35 g/mol
LogP2.93
Rot. Bonds7

About methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate

methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate (PubChem CID 59838323) has the molecular formula C20H20O8P- and a molecular weight of 419.35 g/mol. Its IUPAC name is methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate.

Molecular Properties

Compound Namemethyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate
PubChem CID59838323
Molecular FormulaC20H20O8P-
Molecular Weight419.35 g/mol
Exact Mass419.09
IUPAC Namemethyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate
SMILESCOc1cc(C(=O)C2=Cc3cccc(OP(C)(=O)[O-])c3OC2)cc(OC)c1OC
InChIInChI=1S/C20H21O8P/c1-24-16-9-13(10-17(25-2)20(16)26-3)18(21)14-8-12-6-5-7-15(19(12)27-11-14)28-29(4,22)23/h5-10H,11H2,1-4H3,(H,22,23)/p-1
InChIKeyMKOOMVNYYWWTCP-UHFFFAOYSA-M
XLogP2.93
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dihydroxy-2H-chromen-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 59838303
8-methoxy-2H-chromene-3-carboxylate
CID 6933959
(6,7-dimethoxy-2H-chromen-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 59838307
N-cyclopentyl-8-methoxy-2H-chromene-3-carboxamide
CID 22578405
8-methoxy-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide;hydrochloride
CID 119500438
2-[(8-methoxy-2H-chromene-3-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119188807
benzyl 8-methoxy-2H-chromene-3-carboxylate
CID 1475910
1-[(8-methoxy-2H-chromene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119113812
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone
CID 120658310
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-N-methyl-2H-chromene-3-carboxamide
CID 55712756
8-methoxy-N-methyl-N-(2-pyridin-2-ylethyl)-2H-chromene-3-carboxamide
CID 60616153
N-[3-(aminomethyl)pentan-3-yl]-8-methoxy-2H-chromene-3-carboxamide;hydrochloride
CID 119569054

Frequently Asked Questions

What is the IUPAC name of methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate?
The IUPAC name of methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate (CID 59838323) is methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate.
What is the SMILES notation for methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate?
The canonical SMILES for methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate is COc1cc(C(=O)C2=Cc3cccc(OP(C)(=O)[O-])c3OC2)cc(OC)c1OC.
What is the InChIKey of methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate?
The InChIKey is MKOOMVNYYWWTCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21O8P/c1-24-16-9-13(10-17(25-2)20(16)26-3)18(21)14-8-12-6-5-7-15(19(12)27-11-14)28-29(4,22)23/h5-10H,11H2,1-4H3,(H,22,23)/p-1.
What are the key properties of methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate?
methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate has a molecular weight of 419.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate is sourced from PubChem (CID 59838323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).