ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

C18H19F4NO4 — CID 135987226

IUPACethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CC1(CO)CCC1)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F4NO4/c1-2-27-17(26)11(7-23-8-18(9-24)4-3-5-18)16(25)10-6-12(19)14(21)15(22)13(10)20/h6-7,24-25H,2-5,8-9H2,1H3/b16-11-,23-7+
InChIKeyDYSOXVRGIQPELG-RHLTYJKDSA-N
MW389.35 g/mol
LogP3.31
Rot. Bonds7

About ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (PubChem CID 135987226) has the molecular formula C18H19F4NO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
PubChem CID135987226
Molecular FormulaC18H19F4NO4
Molecular Weight389.35 g/mol
Exact Mass389.13
IUPAC Nameethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CC1(CO)CCC1)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F4NO4/c1-2-27-17(26)11(7-23-8-18(9-24)4-3-5-18)16(25)10-6-12(19)14(21)15(22)13(10)20/h6-7,24-25H,2-5,8-9H2,1H3/b16-11-,23-7+
InChIKeyDYSOXVRGIQPELG-RHLTYJKDSA-N
XLogP3.31
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (CID 135987226) is ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/CC1(CO)CCC1)=C(\O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The InChIKey is DYSOXVRGIQPELG-RHLTYJKDSA-N. The full InChI is InChI=1S/C18H19F4NO4/c1-2-27-17(26)11(7-23-8-18(9-24)4-3-5-18)16(25)10-6-12(19)14(21)15(22)13(10)20/h6-7,24-25H,2-5,8-9H2,1H3/b16-11-,23-7+.
What are the key properties of ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate has a molecular weight of 389.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 135987226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).