(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C18H17BrO4 — CID 170554475

IUPAC(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOCc1cc(O)c(Br)c(C(=O)/C=C/c2ccc(OC)cc2)c1
InChIInChI=1S/C18H17BrO4/c1-22-11-13-9-15(18(19)17(21)10-13)16(20)8-5-12-3-6-14(23-2)7-4-12/h3-10,21H,11H2,1-2H3/b8-5+
InChIKeyRBZIWCVQWDGXRS-VMPITWQZSA-N
MW377.23 g/mol
LogP4.21
Rot. Bonds6

About (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 170554475) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID170554475
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOCc1cc(O)c(Br)c(C(=O)/C=C/c2ccc(OC)cc2)c1
InChIInChI=1S/C18H17BrO4/c1-22-11-13-9-15(18(19)17(21)10-13)16(20)8-5-12-3-6-14(23-2)7-4-12/h3-10,21H,11H2,1-2H3/b8-5+
InChIKeyRBZIWCVQWDGXRS-VMPITWQZSA-N
XLogP4.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 170558387
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-1-(3-bromo-6-hydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 11111982
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 170554475) is (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COCc1cc(O)c(Br)c(C(=O)/C=C/c2ccc(OC)cc2)c1.
What is the InChIKey of (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RBZIWCVQWDGXRS-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-22-11-13-9-15(18(19)17(21)10-13)16(20)8-5-12-3-6-14(23-2)7-4-12/h3-10,21H,11H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 377.23 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 170554475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).