(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one

C24H20BrClO4 — CID 19566951

IUPAC(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C24H20BrClO4/c1-28-22-11-8-16(7-10-21(27)19-5-3-4-6-23(19)29-2)13-17(22)15-30-24-12-9-18(26)14-20(24)25/h3-14H,15H2,1-2H3/b10-7+
InChIKeyJNLXISIPIFKQQN-JXMROGBWSA-N
MW487.78 g/mol
LogP6.59
Rot. Bonds8

About (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566951) has the molecular formula C24H20BrClO4 and a molecular weight of 487.78 g/mol. Its IUPAC name is (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID19566951
Molecular FormulaC24H20BrClO4
Molecular Weight487.78 g/mol
Exact Mass486.02
IUPAC Name(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C24H20BrClO4/c1-28-22-11-8-16(7-10-21(27)19-5-3-4-6-23(19)29-2)13-17(22)15-30-24-12-9-18(26)14-20(24)25/h3-14H,15H2,1-2H3/b10-7+
InChIKeyJNLXISIPIFKQQN-JXMROGBWSA-N
XLogP6.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.78
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566894
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175221092
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
(Z)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877289
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568880

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19566951) is (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1ccc(Cl)cc1Br.
What is the InChIKey of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is JNLXISIPIFKQQN-JXMROGBWSA-N. The full InChI is InChI=1S/C24H20BrClO4/c1-28-22-11-8-16(7-10-21(27)19-5-3-4-6-23(19)29-2)13-17(22)15-30-24-12-9-18(26)14-20(24)25/h3-14H,15H2,1-2H3/b10-7+.
What are the key properties of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 487.78 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).