3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C20H20BrNO4 — CID 76871231

IUPAC3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(N3CCOCC3)cc2)c(Br)cc1O
InChIInChI=1S/C20H20BrNO4/c1-25-20-12-15(17(21)13-19(20)24)4-7-18(23)14-2-5-16(6-3-14)22-8-10-26-11-9-22/h2-7,12-13,24H,8-11H2,1H3
InChIKeySPEQPHNNDNZIHO-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.90
Rot. Bonds5

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

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 76871231) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID76871231
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(N3CCOCC3)cc2)c(Br)cc1O
InChIInChI=1S/C20H20BrNO4/c1-25-20-12-15(17(21)13-19(20)24)4-7-18(23)14-2-5-16(6-3-14)22-8-10-26-11-9-22/h2-7,12-13,24H,8-11H2,1H3
InChIKeySPEQPHNNDNZIHO-UHFFFAOYSA-N
XLogP3.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.90
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

3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
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)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
(E)-1-(4-morpholin-4-ylphenyl)-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 51424205
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
3-[2-(difluoromethoxy)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4800632
(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543164

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 76871231) is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(N3CCOCC3)cc2)c(Br)cc1O.
What is the InChIKey of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is SPEQPHNNDNZIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-25-20-12-15(17(21)13-19(20)24)4-7-18(23)14-2-5-16(6-3-14)22-8-10-26-11-9-22/h2-7,12-13,24H,8-11H2,1H3.
What are the key properties of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 418.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 76871231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).