4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile

C142H131IN12O17 — CID 159172238

About 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile

4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile (PubChem CID 159172238) has the molecular formula C142H131IN12O17 and a molecular weight of 2404.58 g/mol. Its IUPAC name is 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile
• PubChem CID: 159172238
• Molecular Formula: C142H131IN12O17
• Molecular Weight: 2404.58 g/mol
• Exact Mass: 2402.88
• IUPAC Name: 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile
• SMILES: C#Cc1ccc(C#N)cc1.C1COCCN1.COC(=O)[C@@H](N)c1ccccc1.COC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1ccccc1.N#Cc1ccc(C#Cc2ccc(C=O)cc2)cc1.N#Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.O=C(N[C@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.O=C(O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.O=Cc1ccc(I)cc1
• InChI: InChI=1S/C29H28N2O4.C28H27N3O4.C20H18N2O.C20H19NO3.C16H9NO.C9H11NO2.C9H5N.C7H5IO.C4H9NO/c1-34-29(33)27(25-5-3-2-4-6-25)30-28(32)26-15-13-23(14-16-26)8-7-22-9-11-24(12-10-22)21-31-17-19-35-20-18-31;32-27(29-26(28(33)30-34)24-4-2-1-3-5-24)25-14-12-22(13-15-25)7-6-21-8-10-23(11-9-21)20-31-16-18-35-19-17-31;21-15-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)16-22-11-13-23-14-12-22;22-20(23)19-9-7-17(8-10-19)2-1-16-3-5-18(6-4-16)15-21-11-13-24-14-12-21;17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14;1-12-9(11)8(10)7-5-3-2-4-6-7;1-2-8-3-5-9(7-10)6-4-8;8-7-3-1-6(5-9)2-4-7;1-3-6-4-2-5-1/h2-6,9-16,27H,17-21H2,1H3,(H,30,32);1-5,8-15,26,34H,16-20H2,(H,29,32)(H,30,33);3-10H,11-14,16H2;3-10H,11-15H2,(H,22,23);3-10,12H;2-6,8H,10H2,1H3;1,3-6H;1-5H;5H,1-4H2/t27-;26-;;;;8-;;;/m00...0.../s1
• InChIKey: KLVJXDUIXBRZBI-KMAIHAEPSA-N
• XLogP: 18.74
• TPSA: 400.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.58
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile?

The IUPAC name of 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile (CID 159172238) is 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile.

What is the SMILES notation for 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile?

The canonical SMILES for 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile is C#Cc1ccc(C#N)cc1.C1COCCN1.COC(=O)[C@@H](N)c1ccccc1.COC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1ccccc1.N#Cc1ccc(C#Cc2ccc(C=O)cc2)cc1.N#Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.O=C(N[C@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.O=C(O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.O=Cc1ccc(I)cc1.

What is the InChIKey of 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile?

The InChIKey is KLVJXDUIXBRZBI-KMAIHAEPSA-N. The full InChI is InChI=1S/C29H28N2O4.C28H27N3O4.C20H18N2O.C20H19NO3.C16H9NO.C9H11NO2.C9H5N.C7H5IO.C4H9NO/c1-34-29(33)27(25-5-3-2-4-6-25)30-28(32)26-15-13-23(14-16-26)8-7-22-9-11-24(12-10-22)21-31-17-19-35-20-18-31;32-27(29-26(28(33)30-34)24-4-2-1-3-5-24)25-14-12-22(13-15-25)7-6-21-8-10-23(11-9-21)20-31-16-18-35-19-17-31;21-15-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)16-22-11-13-23-14-12-22;22-20(23)19-9-7-17(8-10-19)2-1-16-3-5-18(6-4-16)15-21-11-13-24-14-12-21;17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14;1-12-9(11)8(10)7-5-3-2-4-6-7;1-2-8-3-5-9(7-10)6-4-8;8-7-3-1-6(5-9)2-4-7;1-3-6-4-2-5-1/h2-6,9-16,27H,17-21H2,1H3,(H,30,32);1-5,8-15,26,34H,16-20H2,(H,29,32)(H,30,33);3-10H,11-14,16H2;3-10H,11-15H2,(H,22,23);3-10,12H;2-6,8H,10H2,1H3;1,3-6H;1-5H;5H,1-4H2/t27-;26-;;;;8-;;;/m00...0.../s1.

What are the key properties of 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile?

4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile has a molecular weight of 2404.58 g/mol, XLogP of 18.74, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 159172238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).