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

C22H26Cl2FNO6 — CID 54440170

IUPACpropyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCCOC(=O)CCC(C)=CCc1c(NC(=O)C(F)(Cl)Cl)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C22H26Cl2FNO6/c1-5-10-31-16(27)9-7-12(2)6-8-14-18(26-21(29)22(23,24)25)17-15(11-32-20(17)28)13(3)19(14)30-4/h6H,5,7-11H2,1-4H3,(H,26,29)
InChIKeyWNNRNVJHCITWFZ-UHFFFAOYSA-N
MW490.36 g/mol
LogP4.94
Rot. Bonds10

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

propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54440170) has the molecular formula C22H26Cl2FNO6 and a molecular weight of 490.36 g/mol. Its IUPAC name is propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namepropyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID54440170
Molecular FormulaC22H26Cl2FNO6
Molecular Weight490.36 g/mol
Exact Mass489.11
IUPAC Namepropyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCCOC(=O)CCC(C)=CCc1c(NC(=O)C(F)(Cl)Cl)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C22H26Cl2FNO6/c1-5-10-31-16(27)9-7-12(2)6-8-14-18(26-21(29)22(23,24)25)17-15(11-32-20(17)28)13(3)19(14)30-4/h6H,5,7-11H2,1-4H3,(H,26,29)
InChIKeyWNNRNVJHCITWFZ-UHFFFAOYSA-N
XLogP4.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-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

propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046315
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
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
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54094771
2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 140503921
ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047257
ethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046792
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
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342

Frequently Asked Questions

What is the IUPAC name of propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of 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) is propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCCOC(=O)CCC(C)=CCc1c(NC(=O)C(F)(Cl)Cl)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is WNNRNVJHCITWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FNO6/c1-5-10-31-16(27)9-7-12(2)6-8-14-18(26-21(29)22(23,24)25)17-15(11-32-20(17)28)13(3)19(14)30-4/h6H,5,7-11H2,1-4H3,(H,26,29).
What are the key properties of propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 490.36 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54440170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).