methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate

C19H18FNO4 — CID 51156548

IUPACmethyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)ccc1OC
InChIInChI=1S/C19H18FNO4/c1-24-17-8-6-14(11-16(17)19(23)25-2)12-21-18(22)9-7-13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3,(H,21,22)/b9-7+
InChIKeyJKLGTZRNXDUAAI-VQHVLOKHSA-N
MW343.35 g/mol
LogP2.95
Rot. Bonds6

About methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 51156548) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
PubChem CID51156548
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Namemethyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)ccc1OC
InChIInChI=1S/C19H18FNO4/c1-24-17-8-6-14(11-16(17)19(23)25-2)12-21-18(22)9-7-13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3,(H,21,22)/b9-7+
InChIKeyJKLGTZRNXDUAAI-VQHVLOKHSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
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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Related Compounds

methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598566
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
CID 175374522
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate (CID 51156548) is methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)ccc1OC.
What is the InChIKey of methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is JKLGTZRNXDUAAI-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-24-17-8-6-14(11-16(17)19(23)25-2)12-21-18(22)9-7-13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3,(H,21,22)/b9-7+.
What are the key properties of methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 343.35 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 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 51156548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).