2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide

C21H21ClN2O5 — CID 8815018

IUPAC2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21ClN2O5/c1-3-23(4-2)21(26)14-29-17-9-7-16(8-10-17)20(25)12-6-15-5-11-18(22)19(13-15)24(27)28/h5-13H,3-4,14H2,1-2H3/b12-6+
InChIKeyOWOAMWDWPSCHRD-WUXMJOGZSA-N
MW416.86 g/mol
LogP4.39
Rot. Bonds9

About 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide

2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide (PubChem CID 8815018) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
PubChem CID8815018
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21ClN2O5/c1-3-23(4-2)21(26)14-29-17-9-7-16(8-10-17)20(25)12-6-15-5-11-18(22)19(13-15)24(27)28/h5-13H,3-4,14H2,1-2H3/b12-6+
InChIKeyOWOAMWDWPSCHRD-WUXMJOGZSA-N
XLogP4.39
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.39
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

2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8684769
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
CID 103598941
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
N,N-dimethyl-2-[4-[(E)-3-(5-nitrothiophen-3-yl)prop-2-enoyl]phenoxy]acetamide
CID 47056723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide (CID 8815018) is 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The InChIKey is OWOAMWDWPSCHRD-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-3-23(4-2)21(26)14-29-17-9-7-16(8-10-17)20(25)12-6-15-5-11-18(22)19(13-15)24(27)28/h5-13H,3-4,14H2,1-2H3/b12-6+.
What are the key properties of 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide has a molecular weight of 416.86 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 8815018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).