propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C23H32N2O6 — CID 90707027

IUPACpropyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCCOC(=O)CCC(C)=CCc1c(NC(=O)N(C)C)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C23H32N2O6/c1-7-12-30-18(26)11-9-14(2)8-10-16-20(24-23(28)25(4)5)19-17(13-31-22(19)27)15(3)21(16)29-6/h8H,7,9-13H2,1-6H3,(H,24,28)
InChIKeyMFUNXXHSGOOGMI-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.99
Rot. Bonds9

About propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 90707027) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namepropyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID90707027
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Namepropyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCCOC(=O)CCC(C)=CCc1c(NC(=O)N(C)C)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C23H32N2O6/c1-7-12-30-18(26)11-9-14(2)8-10-16-20(24-23(28)25(4)5)19-17(13-31-22(19)27)15(3)21(16)29-6/h8H,7,9-13H2,1-6H3,(H,24,28)
InChIKeyMFUNXXHSGOOGMI-UHFFFAOYSA-N
XLogP3.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

propyl 6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54020933
ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046792
propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54440170
phenyl (E)-6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046307
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
2-piperidin-1-ylethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 140503929
ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047257
3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54295778
phenyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046515
3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54134247
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
tert-butyl 6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54076827

Frequently Asked Questions

What is the IUPAC name of propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 90707027) is propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCCOC(=O)CCC(C)=CCc1c(NC(=O)N(C)C)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is MFUNXXHSGOOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-7-12-30-18(26)11-9-14(2)8-10-16-20(24-23(28)25(4)5)19-17(13-31-22(19)27)15(3)21(16)29-6/h8H,7,9-13H2,1-6H3,(H,24,28).
What are the key properties of propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 432.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 90707027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).