3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

C21H21ClN2O5 — CID 71852414

IUPAC3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OCCN2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21ClN2O5/c22-19-15-16(1-7-20(25)17-3-5-18(6-4-17)24(26)27)2-8-21(19)29-14-11-23-9-12-28-13-10-23/h1-8,15H,9-14H2
InChIKeyCBNOLHMDJOEDAU-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.86
Rot. Bonds8

About 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 71852414) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID71852414
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OCCN2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21ClN2O5/c22-19-15-16(1-7-20(25)17-3-5-18(6-4-17)24(26)27)2-8-21(19)29-14-11-23-9-12-28-13-10-23/h1-8,15H,9-14H2
InChIKeyCBNOLHMDJOEDAU-UHFFFAOYSA-N
XLogP3.86
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19542949
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 86098568
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
CID 52683107
4-[2-(2-chloro-3-fluoro-5-nitrophenoxy)ethyl]morpholine
CID 118961391

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 71852414) is 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(OCCN2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is CBNOLHMDJOEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c22-19-15-16(1-7-20(25)17-3-5-18(6-4-17)24(26)27)2-8-21(19)29-14-11-23-9-12-28-13-10-23/h1-8,15H,9-14H2.
What are the key properties of 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 416.86 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 71852414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).