(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

C18H14ClN3O5 — CID 19565394

IUPAC(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C18H14ClN3O5/c1-21-9-8-15(20-21)17(23)6-5-13-3-4-14(27-13)11-26-18-7-2-12(19)10-16(18)22(24)25/h2-10H,11H2,1H3/b6-5+
InChIKeyGQYKHYYYEYVOFP-AATRIKPKSA-N
MW387.78 g/mol
LogP4.05
Rot. Bonds7

About (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565394) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565394
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C18H14ClN3O5/c1-21-9-8-15(20-21)17(23)6-5-13-3-4-14(27-13)11-26-18-7-2-12(19)10-16(18)22(24)25/h2-10H,11H2,1H3/b6-5+
InChIKeyGQYKHYYYEYVOFP-AATRIKPKSA-N
XLogP4.05
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570990
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565388
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556914
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556713
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563418
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567340
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565394) is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is Cn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)n1.
What is the InChIKey of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is GQYKHYYYEYVOFP-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-21-9-8-15(20-21)17(23)6-5-13-3-4-14(27-13)11-26-18-7-2-12(19)10-16(18)22(24)25/h2-10H,11H2,1H3/b6-5+.
What are the key properties of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 387.78 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).