2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one

C19H21O6P — CID 15418526

IUPAC2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one
SMILESCCOP(=O)(OCC)C1c2c(ccc3ccccc23)OC(=O)C1C(C)=O
InChIInChI=1S/C19H21O6P/c1-4-23-26(22,24-5-2)18-16(12(3)20)19(21)25-15-11-10-13-8-6-7-9-14(13)17(15)18/h6-11,16,18H,4-5H2,1-3H3
InChIKeyNESMHIVZQJXXPS-UHFFFAOYSA-N
MW376.35 g/mol
LogP4.27
Rot. Bonds6

About 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one

2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 15418526) has the molecular formula C19H21O6P and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID15418526
Molecular FormulaC19H21O6P
Molecular Weight376.35 g/mol
Exact Mass376.11
IUPAC Name2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one
SMILESCCOP(=O)(OCC)C1c2c(ccc3ccccc23)OC(=O)C1C(C)=O
InChIInChI=1S/C19H21O6P/c1-4-23-26(22,24-5-2)18-16(12(3)20)19(21)25-15-11-10-13-8-6-7-9-14(13)17(15)18/h6-11,16,18H,4-5H2,1-3H3
InChIKeyNESMHIVZQJXXPS-UHFFFAOYSA-N
XLogP4.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one
CID 100994273
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate
CID 12612716
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
CID 10085367
ethyl acetate;phenanthrene
CID 160726264
(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
CID 102487535
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
2-diethoxyphosphoryl-1-naphthalen-1-ylethanone
CID 152783662
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
ethyl 3-(1-benzofuran-2-carbonylamino)-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 19167233
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one (CID 15418526) is 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one is CCOP(=O)(OCC)C1c2c(ccc3ccccc23)OC(=O)C1C(C)=O.
What is the InChIKey of 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is NESMHIVZQJXXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O6P/c1-4-23-26(22,24-5-2)18-16(12(3)20)19(21)25-15-11-10-13-8-6-7-9-14(13)17(15)18/h6-11,16,18H,4-5H2,1-3H3.
What are the key properties of 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one?
2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 376.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 15418526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).