3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

C17H14Br2O4 — CID 4209529

IUPAC3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O4/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyXUBKTQVUSNLSBP-UHFFFAOYSA-N
MW442.10 g/mol
LogP4.90
Rot. Bonds6

About 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 4209529) has the molecular formula C17H14Br2O4 and a molecular weight of 442.10 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID4209529
Molecular FormulaC17H14Br2O4
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O4/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyXUBKTQVUSNLSBP-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (CID 4209529) is 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is XUBKTQVUSNLSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O4/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 442.10 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4209529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).