2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid

C32H33NO5 — CID 67146520

IUPAC2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid
SMILESCc1cc(OCC=C(c2ccccc2)c2ccc(C#CCN3CCOCC3)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C32H33NO5/c1-24-23-29(14-15-31(24)38-25(2)32(34)35)37-20-16-30(27-8-4-3-5-9-27)28-12-10-26(11-13-28)7-6-17-33-18-21-36-22-19-33/h3-5,8-16,23,25H,17-22H2,1-2H3,(H,34,35)
InChIKeyREAOYSDHRGPNEV-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.04
Rot. Bonds9

About 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid

2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid (PubChem CID 67146520) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid
PubChem CID67146520
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid
SMILESCc1cc(OCC=C(c2ccccc2)c2ccc(C#CCN3CCOCC3)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C32H33NO5/c1-24-23-29(14-15-31(24)38-25(2)32(34)35)37-20-16-30(27-8-4-3-5-9-27)28-12-10-26(11-13-28)7-6-17-33-18-21-36-22-19-33/h3-5,8-16,23,25H,17-22H2,1-2H3,(H,34,35)
InChIKeyREAOYSDHRGPNEV-UHFFFAOYSA-N
XLogP5.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid (CID 67146520) is 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid is Cc1cc(OCC=C(c2ccccc2)c2ccc(C#CCN3CCOCC3)cc2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid?
The InChIKey is REAOYSDHRGPNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c1-24-23-29(14-15-31(24)38-25(2)32(34)35)37-20-16-30(27-8-4-3-5-9-27)28-12-10-26(11-13-28)7-6-17-33-18-21-36-22-19-33/h3-5,8-16,23,25H,17-22H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid?
2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid is sourced from PubChem (CID 67146520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).