[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C21H21F2NO6 — CID 46805056

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C21H21F2NO6/c1-3-4-19(26)24-15-8-5-13(6-9-15)16(25)12-29-20(27)14-7-10-17(30-21(22)23)18(11-14)28-2/h5-11,21H,3-4,12H2,1-2H3,(H,24,26)
InChIKeyNFPCYZTTXJSDLS-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.07
Rot. Bonds10

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 46805056) has the molecular formula C21H21F2NO6 and a molecular weight of 421.40 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID46805056
Molecular FormulaC21H21F2NO6
Molecular Weight421.40 g/mol
Exact Mass421.13
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C21H21F2NO6/c1-3-4-19(26)24-15-8-5-13(6-9-15)16(25)12-29-20(27)14-7-10-17(30-21(22)23)18(11-14)28-2/h5-11,21H,3-4,12H2,1-2H3,(H,24,26)
InChIKeyNFPCYZTTXJSDLS-UHFFFAOYSA-N
XLogP4.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
ethyl 4-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4855622
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 46805056) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is NFPCYZTTXJSDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO6/c1-3-4-19(26)24-15-8-5-13(6-9-15)16(25)12-29-20(27)14-7-10-17(30-21(22)23)18(11-14)28-2/h5-11,21H,3-4,12H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 421.40 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 46805056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).