ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate

C34H29F2NO5 — CID 139721636

IUPACethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C34H29F2NO5/c1-2-40-32(38)8-5-19-41-30-7-4-3-6-28(30)31-21-25-20-24(13-18-29(25)42-31)34(39)37-33(22-9-14-26(35)15-10-22)23-11-16-27(36)17-12-23/h3-4,6-7,9-18,20-21,33H,2,5,8,19H2,1H3,(H,37,39)
InChIKeyXSVVZQWMQGZVEJ-UHFFFAOYSA-N
MW569.60 g/mol
LogP7.62
Rot. Bonds11

About ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate

ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate (PubChem CID 139721636) has the molecular formula C34H29F2NO5 and a molecular weight of 569.60 g/mol. Its IUPAC name is ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate
PubChem CID139721636
Molecular FormulaC34H29F2NO5
Molecular Weight569.60 g/mol
Exact Mass569.20
IUPAC Nameethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C34H29F2NO5/c1-2-40-32(38)8-5-19-41-30-7-4-3-6-28(30)31-21-25-20-24(13-18-29(25)42-31)34(39)37-33(22-9-14-26(35)15-10-22)23-11-16-27(36)17-12-23/h3-4,6-7,9-18,20-21,33H,2,5,8,19H2,1H3,(H,37,39)
InChIKeyXSVVZQWMQGZVEJ-UHFFFAOYSA-N
XLogP7.62
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate (CID 139721636) is ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)ccc2o1.
What is the InChIKey of ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate?
The InChIKey is XSVVZQWMQGZVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2NO5/c1-2-40-32(38)8-5-19-41-30-7-4-3-6-28(30)31-21-25-20-24(13-18-29(25)42-31)34(39)37-33(22-9-14-26(35)15-10-22)23-11-16-27(36)17-12-23/h3-4,6-7,9-18,20-21,33H,2,5,8,19H2,1H3,(H,37,39).
What are the key properties of ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate?
ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate has a molecular weight of 569.60 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoate is sourced from PubChem (CID 139721636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).