4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid

C21H27NO7 — CID 139590660

IUPAC4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCCC(=O)O)C(=O)OC2
InChIInChI=1S/C21H27NO7/c1-12(7-9-16(23)22-10-4-5-17(24)25)6-8-14-19(26)18-15(11-29-21(18)27)13(2)20(14)28-3/h6,26H,4-5,7-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyWZYZXNKYQQZNNV-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.63
Rot. Bonds10

About 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid

4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid (PubChem CID 139590660) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
PubChem CID139590660
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCCC(=O)O)C(=O)OC2
InChIInChI=1S/C21H27NO7/c1-12(7-9-16(23)22-10-4-5-17(24)25)6-8-14-19(26)18-15(11-29-21(18)27)13(2)20(14)28-3/h6,26H,4-5,7-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyWZYZXNKYQQZNNV-UHFFFAOYSA-N
XLogP2.63
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide
CID 52905494
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
(E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905514
tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate
CID 173068847
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
(E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905444
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
CID 73357134
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 91941484

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid (CID 139590660) is 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid is COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCCC(=O)O)C(=O)OC2.
What is the InChIKey of 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid?
The InChIKey is WZYZXNKYQQZNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-12(7-9-16(23)22-10-4-5-17(24)25)6-8-14-19(26)18-15(11-29-21(18)27)13(2)20(14)28-3/h6,26H,4-5,7-11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid?
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid is sourced from PubChem (CID 139590660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).