methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate

C19H19ClFNO7 — CID 21053879

IUPACmethyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(NC(=O)CC(C)(O)O)c(F)cc1Cl
InChIInChI=1S/C19H19ClFNO7/c1-19(25,26)9-17(23)22-13-8-16(11(20)7-12(13)21)29-15-6-4-3-5-14(15)28-10-18(24)27-2/h3-8,25-26H,9-10H2,1-2H3,(H,22,23)
InChIKeyBTMKPFPISMUMSO-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.85
Rot. Bonds8

About methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate

methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate (PubChem CID 21053879) has the molecular formula C19H19ClFNO7 and a molecular weight of 427.81 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate
PubChem CID21053879
Molecular FormulaC19H19ClFNO7
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Namemethyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(NC(=O)CC(C)(O)O)c(F)cc1Cl
InChIInChI=1S/C19H19ClFNO7/c1-19(25,26)9-17(23)22-13-8-16(11(20)7-12(13)21)29-15-6-4-3-5-14(15)28-10-18(24)27-2/h3-8,25-26H,9-10H2,1-2H3,(H,22,23)
InChIKeyBTMKPFPISMUMSO-UHFFFAOYSA-N
XLogP2.85
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate
CID 91548187
methyl 2-[[2-[2-(2,4-dichlorophenoxy)phenoxy]acetyl]amino]benzoate
CID 57406612
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
methyl 2-[[3-(2-chloro-4-fluoro-5-methylphenoxy)-2-pyridinyl]oxy]acetate
CID 138664444
2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]thiophene-3-carboxylic acid
CID 15056653
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
CID 137481362
N-(4-chloro-2-fluorophenyl)-2-(2-fluorophenoxy)acetamide
CID 7961385
N-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]acetamide
CID 139944390
CID 58544147
CID 58544147
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 2326605
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate (CID 21053879) is methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(NC(=O)CC(C)(O)O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate?
The InChIKey is BTMKPFPISMUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO7/c1-19(25,26)9-17(23)22-13-8-16(11(20)7-12(13)21)29-15-6-4-3-5-14(15)28-10-18(24)27-2/h3-8,25-26H,9-10H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate?
methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate has a molecular weight of 427.81 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate is sourced from PubChem (CID 21053879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).