(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C24H21ClFNO4 — CID 19541517

IUPAC(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)c(Cl)c2)o1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H21ClFNO4/c25-22-15-20(7-9-23(22)26)30-16-21-6-5-19(31-21)8-10-24(28)17-1-3-18(4-2-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2/b10-8+
InChIKeySQDOMJBEYKCOQK-CSKARUKUSA-N
MW441.89 g/mol
LogP5.38
Rot. Bonds7

About (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 19541517) has the molecular formula C24H21ClFNO4 and a molecular weight of 441.89 g/mol. Its IUPAC name is (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID19541517
Molecular FormulaC24H21ClFNO4
Molecular Weight441.89 g/mol
Exact Mass441.11
IUPAC Name(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)c(Cl)c2)o1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H21ClFNO4/c25-22-15-20(7-9-23(22)26)30-16-21-6-5-19(31-21)8-10-24(28)17-1-3-18(4-2-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2/b10-8+
InChIKeySQDOMJBEYKCOQK-CSKARUKUSA-N
XLogP5.38
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560841
(E)-3-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551191
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542824
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559021
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559095

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 19541517) is (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)c(Cl)c2)o1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is SQDOMJBEYKCOQK-CSKARUKUSA-N. The full InChI is InChI=1S/C24H21ClFNO4/c25-22-15-20(7-9-23(22)26)30-16-21-6-5-19(31-21)8-10-24(28)17-1-3-18(4-2-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2/b10-8+.
What are the key properties of (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 441.89 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).