[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate

C19H19F2NO5 — CID 7185737

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H19F2NO5/c20-19(21)27-16-10-8-14(9-11-16)22-17(23)13-26-18(24)7-4-12-25-15-5-2-1-3-6-15/h1-3,5-6,8-11,19H,4,7,12-13H2,(H,22,23)
InChIKeyPZNRADDBYLKWGP-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.63
Rot. Bonds10

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 7185737) has the molecular formula C19H19F2NO5 and a molecular weight of 379.36 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID7185737
Molecular FormulaC19H19F2NO5
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H19F2NO5/c20-19(21)27-16-10-8-14(9-11-16)22-17(23)13-26-18(24)7-4-12-25-15-5-2-1-3-6-15/h1-3,5-6,8-11,19H,4,7,12-13H2,(H,22,23)
InChIKeyPZNRADDBYLKWGP-UHFFFAOYSA-N
XLogP3.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 2506763
N-[4-(difluoromethoxy)phenyl]-4-phenoxybutanamide
CID 112793225
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841536
[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729358
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147730
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821313
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703768
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913003

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate (CID 7185737) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate is O=C(COC(=O)CCCOc1ccccc1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is PZNRADDBYLKWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO5/c20-19(21)27-16-10-8-14(9-11-16)22-17(23)13-26-18(24)7-4-12-25-15-5-2-1-3-6-15/h1-3,5-6,8-11,19H,4,7,12-13H2,(H,22,23).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 379.36 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 7185737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).