ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate

C40H35FO7 — CID 70800635

IUPACethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc(C)c([C@@H](C)OC(=O)[C@](C)(OC)c3cccc4ccccc34)cc12
InChIInChI=1S/C40H35FO7/c1-6-45-38(42)36-33-23-32(25(3)46-39(43)40(4,44-5)34-13-9-11-26-10-7-8-12-31(26)34)24(2)22-35(33)48-37(36)27-14-18-29(19-15-27)47-30-20-16-28(41)17-21-30/h7-23,25H,6H2,1-5H3/t25-,40-/m1/s1
InChIKeyNYTPUCZEPVJBKD-UDJBCTFBSA-N
MW646.71 g/mol
LogP9.84
Rot. Bonds10

About ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate

ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate (PubChem CID 70800635) has the molecular formula C40H35FO7 and a molecular weight of 646.71 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate
PubChem CID70800635
Molecular FormulaC40H35FO7
Molecular Weight646.71 g/mol
Exact Mass646.24
IUPAC Nameethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc(C)c([C@@H](C)OC(=O)[C@](C)(OC)c3cccc4ccccc34)cc12
InChIInChI=1S/C40H35FO7/c1-6-45-38(42)36-33-23-32(25(3)46-39(43)40(4,44-5)34-13-9-11-26-10-7-8-12-31(26)34)24(2)22-35(33)48-37(36)27-14-18-29(19-15-27)47-30-20-16-28(41)17-21-30/h7-23,25H,6H2,1-5H3/t25-,40-/m1/s1
InChIKeyNYTPUCZEPVJBKD-UDJBCTFBSA-N
XLogP9.84
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
ethyl 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride
CID 159870842
ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 161153046
ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
CID 123364272
ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 130468942
ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
CID 68638142
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
[(4S)-dec-1-yn-4-yl] (2R)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 101437820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate (CID 70800635) is ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc(C)c([C@@H](C)OC(=O)[C@](C)(OC)c3cccc4ccccc34)cc12.
What is the InChIKey of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate?
The InChIKey is NYTPUCZEPVJBKD-UDJBCTFBSA-N. The full InChI is InChI=1S/C40H35FO7/c1-6-45-38(42)36-33-23-32(25(3)46-39(43)40(4,44-5)34-13-9-11-26-10-7-8-12-31(26)34)24(2)22-35(33)48-37(36)27-14-18-29(19-15-27)47-30-20-16-28(41)17-21-30/h7-23,25H,6H2,1-5H3/t25-,40-/m1/s1.
What are the key properties of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate?
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate has a molecular weight of 646.71 g/mol, XLogP of 9.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 70800635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).