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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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).