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

C24H34N2O6 — CID 67046792

IUPACethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCOC(=O)CC/C(C)=C/Cc1c(NC(=O)N(CC)CC)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C24H34N2O6/c1-7-26(8-2)24(29)25-21-17(12-10-15(4)11-13-19(27)31-9-3)22(30-6)16(5)18-14-32-23(28)20(18)21/h10H,7-9,11-14H2,1-6H3,(H,25,29)/b15-10+
InChIKeyXGKKGKPCUQGQIA-XNTDXEJSSA-N
MW446.54 g/mol
LogP4.38
Rot. Bonds10

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

ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046792) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67046792
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Nameethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCOC(=O)CC/C(C)=C/Cc1c(NC(=O)N(CC)CC)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C24H34N2O6/c1-7-26(8-2)24(29)25-21-17(12-10-15(4)11-13-19(27)31-9-3)22(30-6)16(5)18-14-32-23(28)20(18)21/h10H,7-9,11-14H2,1-6H3,(H,25,29)/b15-10+
InChIKeyXGKKGKPCUQGQIA-XNTDXEJSSA-N
XLogP4.38
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
phenyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046515
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
propyl 6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 90707027
propyl 6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54020933
phenyl (E)-6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046307
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
tert-butyl 6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54076827
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
(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71506030
propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046774

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046792) is ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCOC(=O)CC/C(C)=C/Cc1c(NC(=O)N(CC)CC)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is XGKKGKPCUQGQIA-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-7-26(8-2)24(29)25-21-17(12-10-15(4)11-13-19(27)31-9-3)22(30-6)16(5)18-14-32-23(28)20(18)21/h10H,7-9,11-14H2,1-6H3,(H,25,29)/b15-10+.
What are the key properties of ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 446.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).