methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C27H29NO6 — CID 57141842

IUPACmethyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CCC(C)=CCc1c(C#N)c2c(c(C)c1COCc1ccc(OC)cc1)COC2=O
InChIInChI=1S/C27H29NO6/c1-17(6-12-25(29)32-4)5-11-21-22(13-28)26-24(16-34-27(26)30)18(2)23(21)15-33-14-19-7-9-20(31-3)10-8-19/h5,7-10H,6,11-12,14-16H2,1-4H3
InChIKeyZMKRUJQRRBZYDI-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.70
Rot. Bonds10

About methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 57141842) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID57141842
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Namemethyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CCC(C)=CCc1c(C#N)c2c(c(C)c1COCc1ccc(OC)cc1)COC2=O
InChIInChI=1S/C27H29NO6/c1-17(6-12-25(29)32-4)5-11-21-22(13-28)26-24(16-34-27(26)30)18(2)23(21)15-33-14-19-7-9-20(31-3)10-8-19/h5,7-10H,6,11-12,14-16H2,1-4H3
InChIKeyZMKRUJQRRBZYDI-UHFFFAOYSA-N
XLogP4.70
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 86749561
(E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67735167
6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54559016
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746384
12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid
CID 158786764
methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746354
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 71287248
(E)-6-[6-methoxy-4-[4-(3-methoxyanilino)-4-oxobutanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71505701
phenyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046515
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 164615355

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 57141842) is methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COC(=O)CCC(C)=CCc1c(C#N)c2c(c(C)c1COCc1ccc(OC)cc1)COC2=O.
What is the InChIKey of methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is ZMKRUJQRRBZYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-17(6-12-25(29)32-4)5-11-21-22(13-28)26-24(16-34-27(26)30)18(2)23(21)15-33-14-19-7-9-20(31-3)10-8-19/h5,7-10H,6,11-12,14-16H2,1-4H3.
What are the key properties of methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 463.53 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 57141842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).