(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C27H22Cl5NO4 — CID 19541448

IUPAC(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C27H22Cl5NO4/c1-35-21-9-3-16(14-18(21)15-37-27-25(31)23(29)22(28)24(30)26(27)32)2-8-20(34)17-4-6-19(7-5-17)33-10-12-36-13-11-33/h2-9,14H,10-13,15H2,1H3/b8-2+
InChIKeyWFBHDRDEQFCVMD-KRXBUXKQSA-N
MW601.74 g/mol
LogP8.27
Rot. Bonds8

About (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 19541448) has the molecular formula C27H22Cl5NO4 and a molecular weight of 601.74 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID19541448
Molecular FormulaC27H22Cl5NO4
Molecular Weight601.74 g/mol
Exact Mass599.00
IUPAC Name(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C27H22Cl5NO4/c1-35-21-9-3-16(14-18(21)15-37-27-25(31)23(29)22(28)24(30)26(27)32)2-8-20(34)17-4-6-19(7-5-17)33-10-12-36-13-11-33/h2-9,14H,10-13,15H2,1H3/b8-2+
InChIKeyWFBHDRDEQFCVMD-KRXBUXKQSA-N
XLogP8.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543154
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541482
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560834
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560763
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19540611
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566894
4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
CID 19560761
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543164
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 19541448) is (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is WFBHDRDEQFCVMD-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H22Cl5NO4/c1-35-21-9-3-16(14-18(21)15-37-27-25(31)23(29)22(28)24(30)26(27)32)2-8-20(34)17-4-6-19(7-5-17)33-10-12-36-13-11-33/h2-9,14H,10-13,15H2,1H3/b8-2+.
What are the key properties of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 601.74 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).