methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate

C18H18FNO3 — CID 46873036

IUPACmethyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(F)cc1)CNOCc1ccccc1
InChIInChI=1S/C18H18FNO3/c1-22-18(21)16(11-14-7-9-17(19)10-8-14)12-20-23-13-15-5-3-2-4-6-15/h2-11,20H,12-13H2,1H3/b16-11-
InChIKeyYTFVRRWPJWBSOJ-WJDWOHSUSA-N
MW315.34 g/mol
LogP3.10
Rot. Bonds7

About methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate

methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate (PubChem CID 46873036) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate
PubChem CID46873036
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namemethyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(F)cc1)CNOCc1ccccc1
InChIInChI=1S/C18H18FNO3/c1-22-18(21)16(11-14-7-9-17(19)10-8-14)12-20-23-13-15-5-3-2-4-6-15/h2-11,20H,12-13H2,1H3/b16-11-
InChIKeyYTFVRRWPJWBSOJ-WJDWOHSUSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
methyl (E)-3-cyclohexyl-2-[(phenylmethoxyamino)methyl]prop-2-enoate
CID 139261982
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (Z)-3-(4-fluorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71449321
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate (CID 46873036) is methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(F)cc1)CNOCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate?
The InChIKey is YTFVRRWPJWBSOJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-22-18(21)16(11-14-7-9-17(19)10-8-14)12-20-23-13-15-5-3-2-4-6-15/h2-11,20H,12-13H2,1H3/b16-11-.
What are the key properties of methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate?
methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate has a molecular weight of 315.34 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate is sourced from PubChem (CID 46873036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).