methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate

C18H15F2NO3 — CID 58759875

IUPACmethyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(F)cc(F)c1)NCC(=O)c1ccccc1
InChIInChI=1S/C18H15F2NO3/c1-24-18(23)16(9-12-7-14(19)10-15(20)8-12)21-11-17(22)13-5-3-2-4-6-13/h2-10,21H,11H2,1H3/b16-9-
InChIKeyLZNYESDEFYMRBH-SXGWCWSVSA-N
MW331.32 g/mol
LogP2.95
Rot. Bonds6

About methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate

methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate (PubChem CID 58759875) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate
PubChem CID58759875
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Namemethyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(F)cc(F)c1)NCC(=O)c1ccccc1
InChIInChI=1S/C18H15F2NO3/c1-24-18(23)16(9-12-7-14(19)10-15(20)8-12)21-11-17(22)13-5-3-2-4-6-13/h2-10,21H,11H2,1H3/b16-9-
InChIKeyLZNYESDEFYMRBH-SXGWCWSVSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate (CID 58759875) is methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate is COC(=O)/C(=C/c1cc(F)cc(F)c1)NCC(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate?
The InChIKey is LZNYESDEFYMRBH-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15F2NO3/c1-24-18(23)16(9-12-7-14(19)10-15(20)8-12)21-11-17(22)13-5-3-2-4-6-13/h2-10,21H,11H2,1H3/b16-9-.
What are the key properties of methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate?
methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate has a molecular weight of 331.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate is sourced from PubChem (CID 58759875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).