[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C21H21F2NO5 — CID 4881766

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)C(=O)N(C)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-14(20(26)24(2)16-7-5-4-6-8-16)28-19(25)12-10-15-9-11-17(29-21(22)23)18(13-15)27-3/h4-14,21H,1-3H3
InChIKeyJYQCHMXREQTBPI-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.90
Rot. Bonds8

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 4881766) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID4881766
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)C(=O)N(C)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-14(20(26)24(2)16-7-5-4-6-8-16)28-19(25)12-10-15-9-11-17(29-21(22)23)18(13-15)27-3/h4-14,21H,1-3H3
InChIKeyJYQCHMXREQTBPI-UHFFFAOYSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55306448
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199115
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55419270
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550102
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55366692
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198883
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 4881766) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OC(C)C(=O)N(C)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is JYQCHMXREQTBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-14(20(26)24(2)16-7-5-4-6-8-16)28-19(25)12-10-15-9-11-17(29-21(22)23)18(13-15)27-3/h4-14,21H,1-3H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 405.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 4881766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).