methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate

C13H13F2NO4 — CID 18980959

IUPACmethyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate
SMILESC=C(C(=O)c1ccc(OC(F)F)cc1)N(C)C(=O)OC
InChIInChI=1S/C13H13F2NO4/c1-8(16(2)13(18)19-3)11(17)9-4-6-10(7-5-9)20-12(14)15/h4-7,12H,1H2,2-3H3
InChIKeySZBVUEHARLNLCG-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.68
Rot. Bonds5

About methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate

methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate (PubChem CID 18980959) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate
PubChem CID18980959
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate
SMILESC=C(C(=O)c1ccc(OC(F)F)cc1)N(C)C(=O)OC
InChIInChI=1S/C13H13F2NO4/c1-8(16(2)13(18)19-3)11(17)9-4-6-10(7-5-9)20-12(14)15/h4-7,12H,1H2,2-3H3
InChIKeySZBVUEHARLNLCG-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 7097926
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CID 775655
4-methoxy-N,N-Dimethylcathinone
CID 43794763
1-(4-Methoxyphenyl)-2-piperidin-1-ylethanone
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4-methoxy-N-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide
CID 2392997
1-[4-(Difluoromethoxy)phenyl]-2-(2-ethylpiperidin-1-yl)ethanone
CID 3572482
1-[4-(Difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide
CID 15945152
4-(4-Methoxybenzoyl)-1,3-dihydroimidazol-2-one
CID 15567532
4-(4-Methoxybenzoyl)-1,3,5-trimethyl-1,3-dihydro-2H-imidazol-2-one
CID 15567555
2-(4-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 21776239
tert-butyl N-[2-(4-methoxyphenyl)-2-oxoethyl]carbamate
CID 16740544
1-[4-(Difluoromethoxy)phenyl]-2-(4-methylpiperidin-1-yl)ethanone
CID 2422520

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate (CID 18980959) is methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate is C=C(C(=O)c1ccc(OC(F)F)cc1)N(C)C(=O)OC.
What is the InChIKey of methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate?
The InChIKey is SZBVUEHARLNLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-8(16(2)13(18)19-3)11(17)9-4-6-10(7-5-9)20-12(14)15/h4-7,12H,1H2,2-3H3.
What are the key properties of methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate?
methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate has a molecular weight of 285.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 18980959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).