(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C22H20ClN3O5 — CID 19543550

IUPAC(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)cn1
InChIInChI=1S/C22H20ClN3O5/c1-3-25-13-17(12-24-25)20(27)7-4-15-5-8-21(30-2)16(10-15)14-31-22-9-6-18(26(28)29)11-19(22)23/h4-13H,3,14H2,1-2H3/b7-4+
InChIKeyZWEPFDXCRYAHAD-QPJJXVBHSA-N
MW441.87 g/mol
LogP4.95
Rot. Bonds9

About (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543550) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543550
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)cn1
InChIInChI=1S/C22H20ClN3O5/c1-3-25-13-17(12-24-25)20(27)7-4-15-5-8-21(30-2)16(10-15)14-31-22-9-6-18(26(28)29)11-19(22)23/h4-13H,3,14H2,1-2H3/b7-4+
InChIKeyZWEPFDXCRYAHAD-QPJJXVBHSA-N
XLogP4.95
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.95
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)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551044
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543396
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
CID 19543398
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543465
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543253
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19543466
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571250
(E)-1-(2-ethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19553169
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19543550) is (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)cn1.
What is the InChIKey of (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZWEPFDXCRYAHAD-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-3-25-13-17(12-24-25)20(27)7-4-15-5-8-21(30-2)16(10-15)14-31-22-9-6-18(26(28)29)11-19(22)23/h4-13H,3,14H2,1-2H3/b7-4+.
What are the key properties of (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 441.87 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).