ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate

C24H27F2NO6 — CID 23958403

IUPACethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)C[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C24H27F2NO6/c1-4-31-23(29)16(3)15(2)13-22(17-5-8-19(9-6-17)32-12-11-28)33-24(30)27-21-10-7-18(25)14-20(21)26/h5-10,14,22,28H,4,11-13H2,1-3H3,(H,27,30)/b16-15+/t22-/m0/s1
InChIKeyKRIZUMHGZIZLPJ-BQXQKYNTSA-N
MW463.48 g/mol
LogP4.92
Rot. Bonds10

About ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate

ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate (PubChem CID 23958403) has the molecular formula C24H27F2NO6 and a molecular weight of 463.48 g/mol. Its IUPAC name is ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
PubChem CID23958403
Molecular FormulaC24H27F2NO6
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Nameethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)C[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C24H27F2NO6/c1-4-31-23(29)16(3)15(2)13-22(17-5-8-19(9-6-17)32-12-11-28)33-24(30)27-21-10-7-18(25)14-20(21)26/h5-10,14,22,28H,4,11-13H2,1-3H3,(H,27,30)/b16-15+/t22-/m0/s1
InChIKeyKRIZUMHGZIZLPJ-BQXQKYNTSA-N
XLogP4.92
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate?
The IUPAC name of ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate (CID 23958403) is ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate is CCOC(=O)/C(C)=C(\C)C[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate?
The InChIKey is KRIZUMHGZIZLPJ-BQXQKYNTSA-N. The full InChI is InChI=1S/C24H27F2NO6/c1-4-31-23(29)16(3)15(2)13-22(17-5-8-19(9-6-17)32-12-11-28)33-24(30)27-21-10-7-18(25)14-20(21)26/h5-10,14,22,28H,4,11-13H2,1-3H3,(H,27,30)/b16-15+/t22-/m0/s1.
What are the key properties of ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate?
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate has a molecular weight of 463.48 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate is sourced from PubChem (CID 23958403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).