N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide

C54H50N2O6 — CID 159165928

IUPACN-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)[C@@H]1Cc2ccc(C#Cc3ccc(OCc4ccccc4)cc3)cc2O1.CC(=O)N[C@H](C)[C@H]1Cc2ccc(C#Cc3ccc(OCc4ccccc4)cc3)cc2O1
InChIInChI=1S/2C27H25NO3/c2*1-19(28-20(2)29)26-17-24-13-10-22(16-27(24)31-26)9-8-21-11-14-25(15-12-21)30-18-23-6-4-3-5-7-23/h2*3-7,10-16,19,26H,17-18H2,1-2H3,(H,28,29)/t2*19-,26-/m10/s1
InChIKeyKLBMBCGFMQEYLX-PLHDAYRUSA-N
MW823.00 g/mol
LogP8.99
Rot. Bonds10

About N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide

N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide (PubChem CID 159165928) has the molecular formula C54H50N2O6 and a molecular weight of 823.00 g/mol. Its IUPAC name is N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
PubChem CID159165928
Molecular FormulaC54H50N2O6
Molecular Weight823.00 g/mol
Exact Mass822.37
IUPAC NameN-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)[C@@H]1Cc2ccc(C#Cc3ccc(OCc4ccccc4)cc3)cc2O1.CC(=O)N[C@H](C)[C@H]1Cc2ccc(C#Cc3ccc(OCc4ccccc4)cc3)cc2O1
InChIInChI=1S/2C27H25NO3/c2*1-19(28-20(2)29)26-17-24-13-10-22(16-27(24)31-26)9-8-21-11-14-25(15-12-21)30-18-23-6-4-3-5-7-23/h2*3-7,10-16,19,26H,17-18H2,1-2H3,(H,28,29)/t2*19-,26-/m10/s1
InChIKeyKLBMBCGFMQEYLX-PLHDAYRUSA-N
XLogP8.99
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide with MolForge

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Related Compounds

N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
CID 58047669
N-[(1S)-1-[(2S)-6-[[4-(cyclopropylmethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
CID 58047330
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
1-[(2S)-oxiran-2-yl]ethyl-(4-phenylmethoxyphenyl)carbamic acid
CID 87654320
N-[1-(6-phenylmethoxy-3H-indol-2-yl)ethyl]acetamide
CID 58047620
N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
N-[(R)-cyano-(4-phenylmethoxyphenyl)methyl]acetamide
CID 95306841
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
acetamido 4-phenylmethoxybenzoate
CID 174287466
2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide
CID 4029386

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide (CID 159165928) is N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide is CC(=O)N[C@@H](C)[C@@H]1Cc2ccc(C#Cc3ccc(OCc4ccccc4)cc3)cc2O1.CC(=O)N[C@H](C)[C@H]1Cc2ccc(C#Cc3ccc(OCc4ccccc4)cc3)cc2O1.
What is the InChIKey of N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide?
The InChIKey is KLBMBCGFMQEYLX-PLHDAYRUSA-N. The full InChI is InChI=1S/2C27H25NO3/c2*1-19(28-20(2)29)26-17-24-13-10-22(16-27(24)31-26)9-8-21-11-14-25(15-12-21)30-18-23-6-4-3-5-7-23/h2*3-7,10-16,19,26H,17-18H2,1-2H3,(H,28,29)/t2*19-,26-/m10/s1.
What are the key properties of N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide?
N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide has a molecular weight of 823.00 g/mol, XLogP of 8.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide is sourced from PubChem (CID 159165928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).