(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid

C15H11BrClNO3 — CID 104799294

IUPAC(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccc(Br)cn2)c(Cl)c1
InChIInChI=1S/C15H11BrClNO3/c16-11-3-4-12(18-8-11)9-21-14-5-1-10(7-13(14)17)2-6-15(19)20/h1-8H,9H2,(H,19,20)/b6-2+
InChIKeyUZZGGUHZSJVNFI-QHHAFSJGSA-N
MW368.61 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 104799294) has the molecular formula C15H11BrClNO3 and a molecular weight of 368.61 g/mol. Its IUPAC name is (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
PubChem CID104799294
Molecular FormulaC15H11BrClNO3
Molecular Weight368.61 g/mol
Exact Mass366.96
IUPAC Name(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccc(Br)cn2)c(Cl)c1
InChIInChI=1S/C15H11BrClNO3/c16-11-3-4-12(18-8-11)9-21-14-5-1-10(7-13(14)17)2-6-15(19)20/h1-8H,9H2,(H,19,20)/b6-2+
InChIKeyUZZGGUHZSJVNFI-QHHAFSJGSA-N
XLogP4.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.17
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

(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044178
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
5-bromo-2-[[2-chloro-4-(chloromethyl)phenoxy]methyl]pyridine
CID 113454507
5-bromo-2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]pyridine
CID 104799142
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid (CID 104799294) is (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2ccc(Br)cn2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is UZZGGUHZSJVNFI-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H11BrClNO3/c16-11-3-4-12(18-8-11)9-21-14-5-1-10(7-13(14)17)2-6-15(19)20/h1-8H,9H2,(H,19,20)/b6-2+.
What are the key properties of (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 368.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104799294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).