2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid

C21H21NO3 — CID 18517080

IUPAC2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCOc1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3/c1-22(16-21(23)24)15-14-19(18-6-4-3-5-7-18)11-8-17-9-12-20(25-2)13-10-17/h3-7,9-10,12-14H,15-16H2,1-2H3,(H,23,24)/b19-14-
InChIKeyLSJKVTYGISSIJH-RGEXLXHISA-N
MW335.40 g/mol
LogP3.15
Rot. Bonds6

About 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid

2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid (PubChem CID 18517080) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
PubChem CID18517080
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCOc1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3/c1-22(16-21(23)24)15-14-19(18-6-4-3-5-7-18)11-8-17-9-12-20(25-2)13-10-17/h3-7,9-10,12-14H,15-16H2,1-2H3,(H,23,24)/b19-14-
InChIKeyLSJKVTYGISSIJH-RGEXLXHISA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 73448058
2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85040478
2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85045559
2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 85336220
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10109533
2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 90797501
2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 73063637
2-[4-[(Z)-5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11692128
(E)-6,8-diphenyloct-5-en-7-yn-2-one
CID 14925232
dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
CID 139256120
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid (CID 18517080) is 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid is COc1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid?
The InChIKey is LSJKVTYGISSIJH-RGEXLXHISA-N. The full InChI is InChI=1S/C21H21NO3/c1-22(16-21(23)24)15-14-19(18-6-4-3-5-7-18)11-8-17-9-12-20(25-2)13-10-17/h3-7,9-10,12-14H,15-16H2,1-2H3,(H,23,24)/b19-14-.
What are the key properties of 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid?
2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid is sourced from PubChem (CID 18517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).