(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C27H25Cl2NO4 — CID 19543164

IUPAC(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H25Cl2NO4/c1-32-26-4-2-3-21(27(26)34-18-19-5-11-23(28)24(29)17-19)8-12-25(31)20-6-9-22(10-7-20)30-13-15-33-16-14-30/h2-12,17H,13-16,18H2,1H3/b12-8+
InChIKeyNZIISBUOIOPVSB-XYOKQWHBSA-N
MW498.41 g/mol
LogP6.31
Rot. Bonds8

About (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 19543164) has the molecular formula C27H25Cl2NO4 and a molecular weight of 498.41 g/mol. Its IUPAC name is (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID19543164
Molecular FormulaC27H25Cl2NO4
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Name(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H25Cl2NO4/c1-32-26-4-2-3-21(27(26)34-18-19-5-11-23(28)24(29)17-19)8-12-25(31)20-6-9-22(10-7-20)30-13-15-33-16-14-30/h2-12,17H,13-16,18H2,1H3/b12-8+
InChIKeyNZIISBUOIOPVSB-XYOKQWHBSA-N
XLogP6.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.31
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-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558757
(E)-1-cyclopropyl-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 19558963
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(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
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814776
(NE)-N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42299994
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(E)-1-(4-morpholin-4-ylphenyl)-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 51424205
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
3-[2-(difluoromethoxy)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4800632
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 19543164) is (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is NZIISBUOIOPVSB-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H25Cl2NO4/c1-32-26-4-2-3-21(27(26)34-18-19-5-11-23(28)24(29)17-19)8-12-25(31)20-6-9-22(10-7-20)30-13-15-33-16-14-30/h2-12,17H,13-16,18H2,1H3/b12-8+.
What are the key properties of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 498.41 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).