ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate

C23H24FNO3 — CID 153321492

IUPACethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1oc(CN[C@H](C)c2ccc(C)cc2)cc1F
InChIInChI=1S/C23H24FNO3/c1-4-27-23(26)20-8-6-5-7-19(20)22-21(24)13-18(28-22)14-25-16(3)17-11-9-15(2)10-12-17/h5-13,16,25H,4,14H2,1-3H3/t16-/m1/s1
InChIKeySNUPLYKXWRXNFN-MRXNPFEDSA-N
MW381.45 g/mol
LogP5.42
Rot. Bonds7

About ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate

ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate (PubChem CID 153321492) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate
PubChem CID153321492
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Nameethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1oc(CN[C@H](C)c2ccc(C)cc2)cc1F
InChIInChI=1S/C23H24FNO3/c1-4-27-23(26)20-8-6-5-7-19(20)22-21(24)13-18(28-22)14-25-16(3)17-11-9-15(2)10-12-17/h5-13,16,25H,4,14H2,1-3H3/t16-/m1/s1
InChIKeySNUPLYKXWRXNFN-MRXNPFEDSA-N
XLogP5.42
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate (CID 153321492) is ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccccc1-c1oc(CN[C@H](C)c2ccc(C)cc2)cc1F.
What is the InChIKey of ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate?
The InChIKey is SNUPLYKXWRXNFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-4-27-23(26)20-8-6-5-7-19(20)22-21(24)13-18(28-22)14-25-16(3)17-11-9-15(2)10-12-17/h5-13,16,25H,4,14H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate?
ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate has a molecular weight of 381.45 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 153321492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).