(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one

C19H19BrO3 — CID 19541346

IUPAC(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one
SMILESCCOCc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC
InChIInChI=1S/C19H19BrO3/c1-3-23-13-16-12-14(5-11-19(16)22-2)4-10-18(21)15-6-8-17(20)9-7-15/h4-12H,3,13H2,1-2H3/b10-4+
InChIKeyDZMAYZRJTCGVEF-ONNFQVAWSA-N
MW375.26 g/mol
LogP4.89
Rot. Bonds7

About (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19541346) has the molecular formula C19H19BrO3 and a molecular weight of 375.26 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19541346
Molecular FormulaC19H19BrO3
Molecular Weight375.26 g/mol
Exact Mass374.05
IUPAC Name(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one
SMILESCCOCc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC
InChIInChI=1S/C19H19BrO3/c1-3-23-13-16-12-14(5-11-19(16)22-2)4-10-18(21)15-6-8-17(20)9-7-15/h4-12H,3,13H2,1-2H3/b10-4+
InChIKeyDZMAYZRJTCGVEF-ONNFQVAWSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19541319
(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541404
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564846
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565405
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542767
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one (CID 19541346) is (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one is CCOCc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is DZMAYZRJTCGVEF-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H19BrO3/c1-3-23-13-16-12-14(5-11-19(16)22-2)4-10-18(21)15-6-8-17(20)9-7-15/h4-12H,3,13H2,1-2H3/b10-4+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 375.26 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19541346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).