[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C17H12ClF2NO5 — CID 16616742

IUPAC[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1OC(F)F
InChIInChI=1S/C17H12ClF2NO5/c18-13-7-5-11(9-14(13)21(23)24)6-8-16(22)25-10-12-3-1-2-4-15(12)26-17(19)20/h1-9,17H,10H2/b8-6+
InChIKeyXKZXIHCGQXPYDY-SOFGYWHQSA-N
MW383.73 g/mol
LogP4.61
Rot. Bonds7

About [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 16616742) has the molecular formula C17H12ClF2NO5 and a molecular weight of 383.73 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID16616742
Molecular FormulaC17H12ClF2NO5
Molecular Weight383.73 g/mol
Exact Mass383.04
IUPAC Name[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1OC(F)F
InChIInChI=1S/C17H12ClF2NO5/c18-13-7-5-11(9-14(13)21(23)24)6-8-16(22)25-10-12-3-1-2-4-15(12)26-17(19)20/h1-9,17H,10H2/b8-6+
InChIKeyXKZXIHCGQXPYDY-SOFGYWHQSA-N
XLogP4.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76856945
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882458
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
CID 18166530
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(2-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690137
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 36582524

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 16616742) is [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1OC(F)F.
What is the InChIKey of [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is XKZXIHCGQXPYDY-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H12ClF2NO5/c18-13-7-5-11(9-14(13)21(23)24)6-8-16(22)25-10-12-3-1-2-4-15(12)26-17(19)20/h1-9,17H,10H2/b8-6+.
What are the key properties of [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 383.73 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 16616742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).