ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate

C23H31ClFNO3 — CID 59299438

IUPACethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(Cl)c(CC2CCN(C3CCCCC3)C2=O)c1F
InChIInChI=1S/C23H31ClFNO3/c1-2-29-21(27)10-6-7-16-11-12-20(24)19(22(16)25)15-17-13-14-26(23(17)28)18-8-4-3-5-9-18/h11-12,17-18H,2-10,13-15H2,1H3
InChIKeyQEMSRQNQXFHWIW-UHFFFAOYSA-N
MW423.96 g/mol
LogP5.09
Rot. Bonds8

About ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate

ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate (PubChem CID 59299438) has the molecular formula C23H31ClFNO3 and a molecular weight of 423.96 g/mol. Its IUPAC name is ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate
PubChem CID59299438
Molecular FormulaC23H31ClFNO3
Molecular Weight423.96 g/mol
Exact Mass423.20
IUPAC Nameethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(Cl)c(CC2CCN(C3CCCCC3)C2=O)c1F
InChIInChI=1S/C23H31ClFNO3/c1-2-29-21(27)10-6-7-16-11-12-20(24)19(22(16)25)15-17-13-14-26(23(17)28)18-8-4-3-5-9-18/h11-12,17-18H,2-10,13-15H2,1H3
InChIKeyQEMSRQNQXFHWIW-UHFFFAOYSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate?
The IUPAC name of ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate (CID 59299438) is ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate?
The canonical SMILES for ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate is CCOC(=O)CCCc1ccc(Cl)c(CC2CCN(C3CCCCC3)C2=O)c1F.
What is the InChIKey of ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate?
The InChIKey is QEMSRQNQXFHWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFNO3/c1-2-29-21(27)10-6-7-16-11-12-20(24)19(22(16)25)15-17-13-14-26(23(17)28)18-8-4-3-5-9-18/h11-12,17-18H,2-10,13-15H2,1H3.
What are the key properties of ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate?
ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate has a molecular weight of 423.96 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate is sourced from PubChem (CID 59299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).