2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid

C29H28O3 — CID 143282503

IUPAC2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C#C/C(=C\Cc2ccccc2)CCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H28O3/c1-29(2,28(30)31)32-27-21-19-26(20-22-27)18-17-25(15-13-23-9-5-3-6-10-23)16-14-24-11-7-4-8-12-24/h3-12,15,19-22H,13-14,16H2,1-2H3,(H,30,31)/b25-15-
InChIKeyOKDBPEFJGKUYNI-MYYYXRDXSA-N
MW424.54 g/mol
LogP6.08
Rot. Bonds8

About 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid

2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid (PubChem CID 143282503) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid
PubChem CID143282503
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C#C/C(=C\Cc2ccccc2)CCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H28O3/c1-29(2,28(30)31)32-27-21-19-26(20-22-27)18-17-25(15-13-23-9-5-3-6-10-23)16-14-24-11-7-4-8-12-24/h3-12,15,19-22H,13-14,16H2,1-2H3,(H,30,31)/b25-15-
InChIKeyOKDBPEFJGKUYNI-MYYYXRDXSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid (CID 143282503) is 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(C#C/C(=C\Cc2ccccc2)CCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid?
The InChIKey is OKDBPEFJGKUYNI-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H28O3/c1-29(2,28(30)31)32-27-21-19-26(20-22-27)18-17-25(15-13-23-9-5-3-6-10-23)16-14-24-11-7-4-8-12-24/h3-12,15,19-22H,13-14,16H2,1-2H3,(H,30,31)/b25-15-.
What are the key properties of 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid?
2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid is sourced from PubChem (CID 143282503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).