(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate

C14H15ClFO7P — CID 90225587

IUPAC(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C14H15ClFO7P/c1-9(23-12-3-2-10(16)4-11(12)15)13(17)19-5-14-6-20-24(18,21-7-14)22-8-14/h2-4,9H,5-8H2,1H3
InChIKeyQSFMEAVZIXMUJF-UHFFFAOYSA-N
MW380.69 g/mol
LogP2.96
Rot. Bonds5

About (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate

(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate (PubChem CID 90225587) has the molecular formula C14H15ClFO7P and a molecular weight of 380.69 g/mol. Its IUPAC name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate
PubChem CID90225587
Molecular FormulaC14H15ClFO7P
Molecular Weight380.69 g/mol
Exact Mass380.02
IUPAC Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C14H15ClFO7P/c1-9(23-12-3-2-10(16)4-11(12)15)13(17)19-5-14-6-20-24(18,21-7-14)22-8-14/h2-4,9H,5-8H2,1H3
InChIKeyQSFMEAVZIXMUJF-UHFFFAOYSA-N
XLogP2.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
(2R)-2-(2-chloro-4-fluorophenoxy)-N-naphthalen-1-ylpropanamide
CID 2537239
2-(2-chloro-4-fluorophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 60624535
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7610324
(2R)-2-(2-chloro-4-fluorophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40972075
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143
2-(2-chloro-4-fluorophenoxy)-N-(4-methylcyclohexyl)propanamide
CID 78840990
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698

Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate?
The IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate (CID 90225587) is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate.
What is the SMILES notation for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate?
The canonical SMILES for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate is CC(Oc1ccc(F)cc1Cl)C(=O)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate?
The InChIKey is QSFMEAVZIXMUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFO7P/c1-9(23-12-3-2-10(16)4-11(12)15)13(17)19-5-14-6-20-24(18,21-7-14)22-8-14/h2-4,9H,5-8H2,1H3.
What are the key properties of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate?
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate has a molecular weight of 380.69 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate is sourced from PubChem (CID 90225587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).