(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid

C17H14Br2O4 — CID 141005541

IUPAC(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1COc1ccc(Br)cc1Br
InChIInChI=1S/C17H14Br2O4/c1-22-10-14(17(20)21)13-5-3-2-4-11(13)9-23-16-7-6-12(18)8-15(16)19/h2-8,10H,9H2,1H3,(H,20,21)/b14-10+
InChIKeyHELFRQPKXZDPTF-GXDHUFHOSA-N
MW442.10 g/mol
LogP4.86
Rot. Bonds6

About (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 141005541) has the molecular formula C17H14Br2O4 and a molecular weight of 442.10 g/mol. Its IUPAC name is (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID141005541
Molecular FormulaC17H14Br2O4
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1COc1ccc(Br)cc1Br
InChIInChI=1S/C17H14Br2O4/c1-22-10-14(17(20)21)13-5-3-2-4-11(13)9-23-16-7-6-12(18)8-15(16)19/h2-8,10H,9H2,1H3,(H,20,21)/b14-10+
InChIKeyHELFRQPKXZDPTF-GXDHUFHOSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 123514267
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827593
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141288383
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598
2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69303373
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
CID 22680482

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 141005541) is (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1COc1ccc(Br)cc1Br.
What is the InChIKey of (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is HELFRQPKXZDPTF-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14Br2O4/c1-22-10-14(17(20)21)13-5-3-2-4-11(13)9-23-16-7-6-12(18)8-15(16)19/h2-8,10H,9H2,1H3,(H,20,21)/b14-10+.
What are the key properties of (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 442.10 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 141005541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).