N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C17H15ClN2O4 — CID 3127033

IUPACN-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c18-14-4-8-16(9-5-14)24-12-11-19-17(21)10-3-13-1-6-15(7-2-13)20(22)23/h1-10H,11-12H2,(H,19,21)
InChIKeyKLKIDTYDRAKKIT-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.46
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3127033) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3127033
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c18-14-4-8-16(9-5-14)24-12-11-19-17(21)10-3-13-1-6-15(7-2-13)20(22)23/h1-10H,11-12H2,(H,19,21)
InChIKeyKLKIDTYDRAKKIT-UHFFFAOYSA-N
XLogP3.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
(E)-3-(4-chlorophenyl)-N'-[2-(4-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 17195593
(E)-N-(2-naphthalen-1-yloxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94848384
N-[2-(4-chlorophenoxy)ethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687392
3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
CID 55597545
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 3127033) is N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is KLKIDTYDRAKKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c18-14-4-8-16(9-5-14)24-12-11-19-17(21)10-3-13-1-6-15(7-2-13)20(22)23/h1-10H,11-12H2,(H,19,21).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 346.77 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3127033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).