ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate

C20H22FNO5 — CID 20777420

IUPACethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cc1ccc(OC)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO5/c1-3-27-20(25)17(23)11-14-6-9-18(26-2)16(10-14)19(24)22-12-13-4-7-15(21)8-5-13/h4-10,17,23H,3,11-12H2,1-2H3,(H,22,24)
InChIKeyPSWLEGVVIMKBRB-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.23
Rot. Bonds8

About ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate

ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate (PubChem CID 20777420) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate
PubChem CID20777420
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Nameethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cc1ccc(OC)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO5/c1-3-27-20(25)17(23)11-14-6-9-18(26-2)16(10-14)19(24)22-12-13-4-7-15(21)8-5-13/h4-10,17,23H,3,11-12H2,1-2H3,(H,22,24)
InChIKeyPSWLEGVVIMKBRB-UHFFFAOYSA-N
XLogP2.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate?
The IUPAC name of ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate (CID 20777420) is ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate is CCOC(=O)C(O)Cc1ccc(OC)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate?
The InChIKey is PSWLEGVVIMKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-3-27-20(25)17(23)11-14-6-9-18(26-2)16(10-14)19(24)22-12-13-4-7-15(21)8-5-13/h4-10,17,23H,3,11-12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate?
ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate has a molecular weight of 375.40 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate is sourced from PubChem (CID 20777420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).