(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C21H23N3O4 — CID 6154355

IUPAC(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4/c1-22(2)19-9-3-16(15-20(19)24(26)27)4-10-21(25)17-5-7-18(8-6-17)23-11-13-28-14-12-23/h3-10,15H,11-14H2,1-2H3/b10-4+
InChIKeyOJYIVWRSCCSUJK-ONNFQVAWSA-N
MW381.43 g/mol
LogP3.39
Rot. Bonds6

About (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 6154355) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID6154355
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4/c1-22(2)19-9-3-16(15-20(19)24(26)27)4-10-21(25)17-5-7-18(8-6-17)23-11-13-28-14-12-23/h3-10,15H,11-14H2,1-2H3/b10-4+
InChIKeyOJYIVWRSCCSUJK-ONNFQVAWSA-N
XLogP3.39
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
CID 8684909
4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 6216613
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 6154355) is (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is OJYIVWRSCCSUJK-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-22(2)19-9-3-16(15-20(19)24(26)27)4-10-21(25)17-5-7-18(8-6-17)23-11-13-28-14-12-23/h3-10,15H,11-14H2,1-2H3/b10-4+.
What are the key properties of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6154355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).