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

C20H14ClNO7 — CID 19540700

IUPAC(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(O)cc1O
InChIInChI=1S/C20H14ClNO7/c21-12-1-8-20(17(9-12)22(26)27)28-11-15-4-3-14(29-15)5-7-18(24)16-6-2-13(23)10-19(16)25/h1-10,23,25H,11H2/b7-5+
InChIKeyLLJPAWDZFMHVKS-FNORWQNLSA-N
MW415.79 g/mol
LogP4.73
Rot. Bonds7

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

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 19540700) has the molecular formula C20H14ClNO7 and a molecular weight of 415.79 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID19540700
Molecular FormulaC20H14ClNO7
Molecular Weight415.79 g/mol
Exact Mass415.05
IUPAC Name(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(O)cc1O
InChIInChI=1S/C20H14ClNO7/c21-12-1-8-20(17(9-12)22(26)27)28-11-15-4-3-14(29-15)5-7-18(24)16-6-2-13(23)10-19(16)25/h1-10,23,25H,11H2/b7-5+
InChIKeyLLJPAWDZFMHVKS-FNORWQNLSA-N
XLogP4.73
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 54.73
H-Bond Donors ≤ 52
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-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556914
(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-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540697
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394
(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)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540670
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19563009
(E)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540762

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (CID 19540700) is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(O)cc1O.
What is the InChIKey of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is LLJPAWDZFMHVKS-FNORWQNLSA-N. The full InChI is InChI=1S/C20H14ClNO7/c21-12-1-8-20(17(9-12)22(26)27)28-11-15-4-3-14(29-15)5-7-18(24)16-6-2-13(23)10-19(16)25/h1-10,23,25H,11H2/b7-5+.
What are the key properties of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 415.79 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 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-(2,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19540700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).