(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid

C14H14BrNO3 — CID 109374510

IUPAC(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
SMILESN#CCCCCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C14H14BrNO3/c15-12-5-6-13(19-9-3-1-2-8-16)11(10-12)4-7-14(17)18/h4-7,10H,1-3,9H2,(H,17,18)/b7-4+
InChIKeyLQOFWHRUMJDFRZ-QPJJXVBHSA-N
MW324.17 g/mol
LogP3.62
Rot. Bonds7

About (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid (PubChem CID 109374510) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
PubChem CID109374510
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
SMILESN#CCCCCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C14H14BrNO3/c15-12-5-6-13(19-9-3-1-2-8-16)11(10-12)4-7-14(17)18/h4-7,10H,1-3,9H2,(H,17,18)/b7-4+
InChIKeyLQOFWHRUMJDFRZ-QPJJXVBHSA-N
XLogP3.62
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid (CID 109374510) is (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid is N#CCCCCOc1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
The InChIKey is LQOFWHRUMJDFRZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-12-5-6-13(19-9-3-1-2-8-16)11(10-12)4-7-14(17)18/h4-7,10H,1-3,9H2,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109374510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).