(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one

C20H19ClFNO4 — CID 8684982

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1O
InChIInChI=1S/C20H19ClFNO4/c1-26-19-11-13(10-15(21)20(19)25)2-5-18(24)14-3-4-17(16(22)12-14)23-6-8-27-9-7-23/h2-5,10-12,25H,6-9H2,1H3/b5-2+
InChIKeyQELCEOOWVSGQNX-GORDUTHDSA-N
MW391.83 g/mol
LogP3.93
Rot. Bonds5

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 8684982) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID8684982
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1O
InChIInChI=1S/C20H19ClFNO4/c1-26-19-11-13(10-15(21)20(19)25)2-5-18(24)14-3-4-17(16(22)12-14)23-6-8-27-9-7-23/h2-5,10-12,25H,6-9H2,1H3/b5-2+
InChIKeyQELCEOOWVSGQNX-GORDUTHDSA-N
XLogP3.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8684945
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
(E)-3-[2-(difluoromethoxy)phenyl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684935
(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8684847
1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one
CID 126814441
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
3-(5-ethoxy-2-pyridinyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 71844078
N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858924
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 8684982) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is QELCEOOWVSGQNX-GORDUTHDSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-26-19-11-13(10-15(21)20(19)25)2-5-18(24)14-3-4-17(16(22)12-14)23-6-8-27-9-7-23/h2-5,10-12,25H,6-9H2,1H3/b5-2+.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 391.83 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 8684982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).