2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one

C19H18BrO5P — CID 57384942

IUPAC2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one
SMILESCCOP(=O)(OCC)c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O
InChIInChI=1S/C19H18BrO5P/c1-3-23-26(22,24-4-2)19-17(21)15-7-5-6-8-16(15)25-18(19)13-9-11-14(20)12-10-13/h5-12H,3-4H2,1-2H3
InChIKeyLVRYRUVROWKPTL-UHFFFAOYSA-N
MW437.23 g/mol
LogP5.11
Rot. Bonds6

About 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one

2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one (PubChem CID 57384942) has the molecular formula C19H18BrO5P and a molecular weight of 437.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one
PubChem CID57384942
Molecular FormulaC19H18BrO5P
Molecular Weight437.23 g/mol
Exact Mass436.01
IUPAC Name2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one
SMILESCCOP(=O)(OCC)c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O
InChIInChI=1S/C19H18BrO5P/c1-3-23-26(22,24-4-2)19-17(21)15-7-5-6-8-16(15)25-18(19)13-9-11-14(20)12-10-13/h5-12H,3-4H2,1-2H3
InChIKeyLVRYRUVROWKPTL-UHFFFAOYSA-N
XLogP5.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.23
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-4-phenylchromen-2-one
CID 102142153
3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
propane;xanthen-9-one
CID 90876458
(1S)-1-(4-bromophenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315461
(1R)-1-(4-bromophenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871956
2-(4-fluorophenyl)-3-(3-methoxypropoxy)chromen-4-one
CID 175470085
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
N-[3-(4-bromophenyl)-4-oxochromen-2-yl]benzamide
CID 4900984
3-amino-2-(4-aminophenyl)chromen-4-one
CID 10562758
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
2-[(4-bromophenyl)methyl]-3-methylchromen-4-one
CID 154713635
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
CID 57338478

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one (CID 57384942) is 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one is CCOP(=O)(OCC)c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O.
What is the InChIKey of 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one?
The InChIKey is LVRYRUVROWKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrO5P/c1-3-23-26(22,24-4-2)19-17(21)15-7-5-6-8-16(15)25-18(19)13-9-11-14(20)12-10-13/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one?
2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one has a molecular weight of 437.23 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one is sourced from PubChem (CID 57384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).