4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid

C23H21NO6 — CID 15949908

IUPAC4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid
SMILESCC(C)(CC(O)(C#CC(=O)O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C23H21NO6/c1-22(2,16-6-4-3-5-7-16)14-23(29,11-10-19(25)26)21(28)24-17-8-9-18-15(12-17)13-30-20(18)27/h3-9,12,29H,13-14H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyFNHPUUHQQMYLGY-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.48
Rot. Bonds5

About 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid

4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid (PubChem CID 15949908) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid.

Molecular Properties

Compound Name4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid
PubChem CID15949908
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid
SMILESCC(C)(CC(O)(C#CC(=O)O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C23H21NO6/c1-22(2,16-6-4-3-5-7-16)14-23(29,11-10-19(25)26)21(28)24-17-8-9-18-15(12-17)13-30-20(18)27/h3-9,12,29H,13-14H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyFNHPUUHQQMYLGY-UHFFFAOYSA-N
XLogP2.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide
CID 15949907
2-hydroxy-4-methyl-2-[(1-methyl-2H-pyridin-6-yl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
CID 142265016
4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 15950239
5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one
CID 23398134
5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one
CID 69043914
2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide
CID 142265007
CID 87691920
CID 87691920
5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one
CID 69250943
2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
CID 15949547
[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
CID 174394259
4-(5-fluoro-2-hydroxyphenyl)-2-[(5-fluoro-2-hydroxyphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10128241
2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide
CID 11983466

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid?
The IUPAC name of 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid (CID 15949908) is 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid.
What is the SMILES notation for 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid?
The canonical SMILES for 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid is CC(C)(CC(O)(C#CC(=O)O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid?
The InChIKey is FNHPUUHQQMYLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-22(2,16-6-4-3-5-7-16)14-23(29,11-10-19(25)26)21(28)24-17-8-9-18-15(12-17)13-30-20(18)27/h3-9,12,29H,13-14H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid?
4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid has a molecular weight of 407.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid is sourced from PubChem (CID 15949908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).