(E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one

C18H16BrClO4 — CID 146443613

IUPAC(E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one
SMILESCOCOc1ccc(/C=C/C(=O)c2ccc(Br)c(Cl)c2O)cc1C
InChIInChI=1S/C18H16BrClO4/c1-11-9-12(4-8-16(11)24-10-23-2)3-7-15(21)13-5-6-14(19)17(20)18(13)22/h3-9,22H,10H2,1-2H3/b7-3+
InChIKeyVJWNHTOOACRAFS-XVNBXDOJSA-N
MW411.68 g/mol
LogP5.00
Rot. Bonds6

About (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one

(E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one (PubChem CID 146443613) has the molecular formula C18H16BrClO4 and a molecular weight of 411.68 g/mol. Its IUPAC name is (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one
PubChem CID146443613
Molecular FormulaC18H16BrClO4
Molecular Weight411.68 g/mol
Exact Mass409.99
IUPAC Name(E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one
SMILESCOCOc1ccc(/C=C/C(=O)c2ccc(Br)c(Cl)c2O)cc1C
InChIInChI=1S/C18H16BrClO4/c1-11-9-12(4-8-16(11)24-10-23-2)3-7-15(21)13-5-6-14(19)17(20)18(13)22/h3-9,22H,10H2,1-2H3/b7-3+
InChIKeyVJWNHTOOACRAFS-XVNBXDOJSA-N
XLogP5.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24827801
[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175221092
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one
CID 167088450
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
(1E,4E)-1,5-bis[3-fluoro-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24828740
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one (CID 146443613) is (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one is COCOc1ccc(/C=C/C(=O)c2ccc(Br)c(Cl)c2O)cc1C.
What is the InChIKey of (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one?
The InChIKey is VJWNHTOOACRAFS-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H16BrClO4/c1-11-9-12(4-8-16(11)24-10-23-2)3-7-15(21)13-5-6-14(19)17(20)18(13)22/h3-9,22H,10H2,1-2H3/b7-3+.
What are the key properties of (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one?
(E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one has a molecular weight of 411.68 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3-chloro-2-hydroxyphenyl)-3-[4-(methoxymethoxy)-3-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 146443613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).