1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C20H25NO6 — CID 67854304

IUPAC1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESC=CC(N)OC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C20H25NO6/c1-5-15(21)27-16(22)9-7-11(2)6-8-13-18(23)17-14(10-26-20(17)24)12(3)19(13)25-4/h5-6,15,23H,1,7-10,21H2,2-4H3
InChIKeyLZWMOOHKFQFUKB-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.66
Rot. Bonds8

About 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 67854304) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID67854304
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESC=CC(N)OC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C20H25NO6/c1-5-15(21)27-16(22)9-7-11(2)6-8-13-18(23)17-14(10-26-20(17)24)12(3)19(13)25-4/h5-6,15,23H,1,7-10,21H2,2-4H3
InChIKeyLZWMOOHKFQFUKB-UHFFFAOYSA-N
XLogP2.66
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 67854304) is 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is C=CC(N)OC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is LZWMOOHKFQFUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-5-15(21)27-16(22)9-7-11(2)6-8-13-18(23)17-14(10-26-20(17)24)12(3)19(13)25-4/h5-6,15,23H,1,7-10,21H2,2-4H3.
What are the key properties of 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 375.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 67854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).