3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate

C17H14BrO4- — CID 4748250

IUPAC3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(C=CC(=O)[O-])cc1COc1ccc(Br)cc1
InChIInChI=1S/C17H15BrO4/c1-21-16-8-2-12(3-9-17(19)20)10-13(16)11-22-15-6-4-14(18)5-7-15/h2-10H,11H2,1H3,(H,19,20)/p-1
InChIKeyWBZITOJZVUHBAP-UHFFFAOYSA-M
MW362.20 g/mol
LogP2.80
Rot. Bonds6

About 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate

3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate (PubChem CID 4748250) has the molecular formula C17H14BrO4- and a molecular weight of 362.20 g/mol. Its IUPAC name is 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
PubChem CID4748250
Molecular FormulaC17H14BrO4-
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(C=CC(=O)[O-])cc1COc1ccc(Br)cc1
InChIInChI=1S/C17H15BrO4/c1-21-16-8-2-12(3-9-17(19)20)10-13(16)11-22-15-6-4-14(18)5-7-15/h2-10H,11H2,1H3,(H,19,20)/p-1
InChIKeyWBZITOJZVUHBAP-UHFFFAOYSA-M
XLogP2.80
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.80
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)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 11838390
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886
(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19541319
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877314
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6283973
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate (CID 4748250) is 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate is COc1ccc(C=CC(=O)[O-])cc1COc1ccc(Br)cc1.
What is the InChIKey of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is WBZITOJZVUHBAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15BrO4/c1-21-16-8-2-12(3-9-17(19)20)10-13(16)11-22-15-6-4-14(18)5-7-15/h2-10H,11H2,1H3,(H,19,20)/p-1.
What are the key properties of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 362.20 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 4748250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).