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

C16H12Br2O3 — CID 76997982

IUPAC3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C16H12Br2O3/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyUBECPRWYTXSEJD-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.89
Rot. Bonds5

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

3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 76997982) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID76997982
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C16H12Br2O3/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyUBECPRWYTXSEJD-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid (CID 76997982) is 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is UBECPRWYTXSEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 412.08 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76997982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).