6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid

C27H33NO3 — CID 121270482

IUPAC6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(c1ccc(C#CC2CC2)cc1)C(C)C
InChIInChI=1S/C27H33NO3/c1-21(2)28(25-17-15-23(16-18-25)14-13-22-11-12-22)20-24-8-5-6-9-26(24)31-19-7-3-4-10-27(29)30/h5-6,8-9,15-18,21-22H,3-4,7,10-12,19-20H2,1-2H3,(H,29,30)/i20D
InChIKeyHPYUFHDDAVTTRX-YVHRXSIGSA-N
MW420.57 g/mol
LogP5.89
Rot. Bonds11

About 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270482) has the molecular formula C27H33NO3 and a molecular weight of 420.57 g/mol. Its IUPAC name is 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270482
Molecular FormulaC27H33NO3
Molecular Weight420.57 g/mol
Exact Mass420.25
IUPAC Name6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(c1ccc(C#CC2CC2)cc1)C(C)C
InChIInChI=1S/C27H33NO3/c1-21(2)28(25-17-15-23(16-18-25)14-13-22-11-12-22)20-24-8-5-6-9-26(24)31-19-7-3-4-10-27(29)30/h5-6,8-9,15-18,21-22H,3-4,7,10-12,19-20H2,1-2H3,(H,29,30)/i20D
InChIKeyHPYUFHDDAVTTRX-YVHRXSIGSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
CID 145061050
CID 145061050
6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 157071922
6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 123930894
6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 130304059
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid
CID 121270791
6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 159140776
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid (CID 121270482) is 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(c1ccc(C#CC2CC2)cc1)C(C)C.
What is the InChIKey of 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is HPYUFHDDAVTTRX-YVHRXSIGSA-N. The full InChI is InChI=1S/C27H33NO3/c1-21(2)28(25-17-15-23(16-18-25)14-13-22-11-12-22)20-24-8-5-6-9-26(24)31-19-7-3-4-10-27(29)30/h5-6,8-9,15-18,21-22H,3-4,7,10-12,19-20H2,1-2H3,(H,29,30)/i20D.
What are the key properties of 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 420.57 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).