2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid

C20H25NO5 — CID 67620113

IUPAC2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
SMILESCOc1c(C)c2c(c(N)c1CC=C1CCCC[C@H]1CC(=O)O)C(=O)OC2
InChIInChI=1S/C20H25NO5/c1-11-15-10-26-20(24)17(15)18(21)14(19(11)25-2)8-7-12-5-3-4-6-13(12)9-16(22)23/h7,13H,3-6,8-10,21H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyUTUQHKRYQCEULJ-ZDUSSCGKSA-N
MW359.42 g/mol
LogP3.39
Rot. Bonds5

About 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid

2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid (PubChem CID 67620113) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
PubChem CID67620113
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
SMILESCOc1c(C)c2c(c(N)c1CC=C1CCCC[C@H]1CC(=O)O)C(=O)OC2
InChIInChI=1S/C20H25NO5/c1-11-15-10-26-20(24)17(15)18(21)14(19(11)25-2)8-7-12-5-3-4-6-13(12)9-16(22)23/h7,13H,3-6,8-10,21H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyUTUQHKRYQCEULJ-ZDUSSCGKSA-N
XLogP3.39
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 54460821
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
CID 66923361
2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid
CID 19425743
2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid
CID 67735162
2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid
CID 66923324
methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 11548039
4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid
CID 67738518
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid
CID 66923611
2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 54165104
methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 90738516
(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid
CID 19046331
3-methylbutyl 6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54572295

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid (CID 67620113) is 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid is COc1c(C)c2c(c(N)c1CC=C1CCCC[C@H]1CC(=O)O)C(=O)OC2.
What is the InChIKey of 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The InChIKey is UTUQHKRYQCEULJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25NO5/c1-11-15-10-26-20(24)17(15)18(21)14(19(11)25-2)8-7-12-5-3-4-6-13(12)9-16(22)23/h7,13H,3-6,8-10,21H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid has a molecular weight of 359.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid is sourced from PubChem (CID 67620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).