(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one

C23H17Cl2NO5 — CID 19560972

IUPAC(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2NO5/c1-30-22-10-7-15(6-9-21(27)18-4-2-3-5-20(18)26(28)29)12-16(22)14-31-23-11-8-17(24)13-19(23)25/h2-13H,14H2,1H3/b9-6+
InChIKeyQIUJAJIRGUCIAO-RMKNXTFCSA-N
MW458.30 g/mol
LogP6.39
Rot. Bonds8

About (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19560972) has the molecular formula C23H17Cl2NO5 and a molecular weight of 458.30 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19560972
Molecular FormulaC23H17Cl2NO5
Molecular Weight458.30 g/mol
Exact Mass457.05
IUPAC Name(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2NO5/c1-30-22-10-7-15(6-9-21(27)18-4-2-3-5-20(18)26(28)29)12-16(22)14-31-23-11-8-17(24)13-19(23)25/h2-13H,14H2,1H3/b9-6+
InChIKeyQIUJAJIRGUCIAO-RMKNXTFCSA-N
XLogP6.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 56.39
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

3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562657
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551044

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 19560972) is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is QIUJAJIRGUCIAO-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H17Cl2NO5/c1-30-22-10-7-15(6-9-21(27)18-4-2-3-5-20(18)26(28)29)12-16(22)14-31-23-11-8-17(24)13-19(23)25/h2-13H,14H2,1H3/b9-6+.
What are the key properties of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 458.30 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19560972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).