3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid

C16H18BrNO3 — CID 77063029

IUPAC3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C#N)CCCOc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C16H18BrNO3/c1-16(2,11-18)8-3-9-21-14-6-5-13(17)10-12(14)4-7-15(19)20/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyHHCXFCLDJBKLCZ-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.26
Rot. Bonds7

About 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid

3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid (PubChem CID 77063029) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
PubChem CID77063029
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C#N)CCCOc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C16H18BrNO3/c1-16(2,11-18)8-3-9-21-14-6-5-13(17)10-12(14)4-7-15(19)20/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyHHCXFCLDJBKLCZ-UHFFFAOYSA-N
XLogP4.26
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.26
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

3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 115957095
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid (CID 77063029) is 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid is CC(C)(C#N)CCCOc1ccc(Br)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The InChIKey is HHCXFCLDJBKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-16(2,11-18)8-3-9-21-14-6-5-13(17)10-12(14)4-7-15(19)20/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid has a molecular weight of 352.23 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77063029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).